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{
"id": "jvasp-45906",
"created_at": "2022-09-04T14:38:10.662294Z",
"updated_at": "2022-09-04T14:38:10.662317Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.861885 1.606229 4.654204\n-2.861885 4.923436 -0.037035\n-2.861885 -1.606229 -4.654204\nLi Mn Co O\n2 2 2 8\ndirect\n0.749999 0.125318 0.624681 Li\n0.249998 0.874683 0.375317 Li\n0.499998 0.500001 -0.000001 Mn\n-0.000001 0.500000 0.499999 Mn\n0.499999 0.000000 -0.000000 Co\n-0.000001 0.500001 -0.000000 Co\n0.527864 0.737805 0.790060 O\n0.972131 0.737806 0.234327 O\n0.973263 0.286427 0.240308 O\n0.526733 0.732957 0.240308 O\n0.473264 0.267045 0.759690 O\n0.026733 0.713574 0.759690 O\n0.027866 0.262196 0.765670 O\n0.472133 0.262196 0.209937 O\n",
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{
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"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.238563 -0.047501\n7.365834 0.000000 0.000000\n0.000000 -2.908304 -8.498867\nK Zn Br\n4 2 8\ndirect\n0.230612 0.750000 0.429380 K\n0.769388 0.250000 0.570620 K\n0.283072 0.750000 0.948663 K\n0.716928 0.250000 0.051337 K\n0.718092 0.750000 0.796728 Zn\n0.281908 0.250000 0.203272 Zn\n0.899851 0.750000 0.075590 Br\n0.100149 0.250000 0.924410 Br\n0.916857 0.750000 0.624831 Br\n0.083143 0.250000 0.375169 Br\n0.493440 0.005715 0.736570 Br\n0.506561 0.505715 0.263430 Br\n0.506561 0.994284 0.263430 Br\n0.493440 0.494284 0.736570 Br\n",
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{
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"created_at": "2022-09-04T14:38:10.830463Z",
"updated_at": "2022-09-04T14:38:10.830496Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n-0.037951 4.172356 4.172356\n4.172356 -0.037951 4.172356\n4.172356 4.172356 -0.037951\nLi Ti Fe O\n2 3 1 8\ndirect\n0.119910 0.119910 0.119910 Li\n0.500032 0.500032 0.500032 Li\n0.498432 0.008323 0.498432 Ti\n0.498432 0.498432 0.008323 Ti\n0.008323 0.498432 0.498432 Ti\n0.882354 0.882354 0.882354 Fe\n0.259007 0.259007 0.259007 O\n0.712696 0.251535 0.251535 O\n0.251535 0.712696 0.251535 O\n0.251535 0.251535 0.712696 O\n0.746522 0.746522 0.281484 O\n0.746522 0.281484 0.746522 O\n0.281484 0.746522 0.746522 O\n0.743224 0.743224 0.743224 O\n",
"nsites": 14,
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-53358",
"created_at": "2022-09-04T14:38:28.805114Z",
"updated_at": "2022-09-04T14:38:28.805143Z",
"structure_string": "Tb4 Yb2 S8\n1.0\n6.805623 -0.000000 -2.409500\n-3.401232 5.896578 -2.405034\n-0.003157 -0.000000 7.219570\nTb Yb S\n4 2 8\ndirect\n0.250000 0.628322 0.378322 Tb\n0.621678 0.371678 0.250000 Tb\n0.750000 0.871679 0.121679 Tb\n0.878321 0.128322 0.750000 Tb\n0.125000 0.750000 0.875000 Yb\n0.375000 0.250000 0.625000 Yb\n0.996693 0.855175 0.495876 S\n0.995875 0.355175 0.496693 S\n0.503307 0.999182 0.858482 S\n0.141519 0.144826 0.140701 S\n0.358481 0.499182 0.003307 S\n0.640701 0.644826 0.641519 S\n0.504124 0.000818 0.359299 S\n0.859299 0.500818 0.004125 S\n",
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"spacegroup": 122
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{
"id": "jvasp-9490",
"created_at": "2022-09-04T14:38:28.821957Z",
"updated_at": "2022-09-04T14:38:28.821984Z",
"structure_string": "Mg2 Fe2 F10\n1.0\n4.988990 -0.477777 1.266405\n-1.694842 4.863860 1.513334\n0.754158 -0.606519 7.460903\nMg Fe F\n2 2 10\ndirect\n0.697221 0.475133 0.769453 Mg\n0.306841 0.527929 0.228766 Mg\n0.002029 0.001538 -0.000894 Fe\n0.502030 0.001512 0.499108 Fe\n0.624841 0.864779 0.258296 F\n0.379220 0.138254 0.739938 F\n0.465875 0.295203 0.343281 F\n0.158410 0.780906 0.121369 F\n0.256703 0.317030 0.038667 F\n0.902260 0.264752 0.438672 F\n0.747306 0.686040 -0.040440 F\n0.101787 0.738300 0.559551 F\n0.845567 0.222125 0.876885 F\n0.538140 0.707800 0.654943 F\n",
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{
"id": "jvasp-11407",
"created_at": "2022-09-04T14:38:16.166397Z",
"updated_at": "2022-09-04T14:38:16.166418Z",
"structure_string": "Ta2 P2 O10\n1.0\n6.496344 -0.000000 -0.000000\n0.000000 6.496344 0.000000\n0.000000 -0.000000 4.010383\nTa P O\n2 2 10\ndirect\n-0.000000 0.500000 0.233576 Ta\n0.500000 0.000000 0.766424 Ta\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.694102 0.501449 0.280991 O\n0.001449 0.805897 0.280991 O\n0.500000 0.000000 0.224641 O\n-0.000000 0.500000 0.775358 O\n0.998551 0.194102 0.280991 O\n0.305898 0.498551 0.280991 O\n0.194102 0.001449 0.719008 O\n0.501449 0.305898 0.719008 O\n0.498551 0.694102 0.719008 O\n0.805897 0.998551 0.719008 O\n",
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],
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"density_atomic": 0.08271878697081483,
"volume": 169.24812987090266,
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"formula_full": "Ta2 P2 O10",
"formula_reduced": "TaPO5",
"formula_anonymous": "ABC5",
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"spacegroup": 129
},
{
"id": "jvasp-47093",
"created_at": "2022-09-04T14:38:10.535215Z",
"updated_at": "2022-09-04T14:38:10.535241Z",
"structure_string": "Li3 V3 O5 F3\n1.0\n-0.004083 4.142378 4.142378\n4.150464 -0.001952 4.140386\n4.150464 4.140386 -0.001952\nLi V O F\n3 3 5 3\ndirect\n0.266296 0.249528 0.249528 Li\n0.132758 0.620795 0.620795 Li\n0.622136 0.622577 0.622577 Li\n0.986250 0.007305 0.007305 V\n0.619451 0.622697 0.110411 V\n0.619451 0.110411 0.622697 V\n0.408301 0.381360 0.381360 O\n0.864589 0.887307 0.382038 O\n0.864589 0.382038 0.887307 O\n0.849818 0.882246 0.882246 O\n0.376545 0.877024 0.877024 O\n0.861604 0.378554 0.378554 F\n0.389118 0.854069 0.374087 F\n0.389118 0.374087 0.854069 F\n",
"nsites": 14,
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],
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"volume": 142.50669503194092,
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"formula_full": "Li3 V3 O5 F3",
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{
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"created_at": "2022-09-04T14:38:16.945873Z",
"updated_at": "2022-09-04T14:38:16.945904Z",
"structure_string": "Cr4 Cd2 S8\n1.0\n6.302172 -0.000000 3.638561\n2.100724 5.941744 3.638561\n-0.000000 -0.000000 7.277121\nCr Cd S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Cd\n0.874999 0.874999 0.875000 Cd\n0.734239 0.734239 0.734239 S\n0.265761 0.265761 0.702718 S\n0.265760 0.702717 0.265761 S\n0.702717 0.265761 0.265761 S\n0.734239 0.297282 0.734239 S\n0.297282 0.734239 0.734239 S\n0.265761 0.265761 0.265761 S\n0.734239 0.734239 0.297283 S\n",
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{
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"created_at": "2022-09-04T14:38:16.293318Z",
"updated_at": "2022-09-04T14:38:16.293343Z",
"structure_string": "Th6 Bi8\n1.0\n7.902853 -0.000000 -2.794080\n-3.951426 6.844071 -2.794080\n-0.000000 -0.000000 8.382241\nTh Bi\n6 8\ndirect\n0.250000 0.625000 0.375000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.875000 0.125000 0.750000 Th\n0.625000 0.375000 0.250000 Th\n0.749999 0.875000 0.125000 Th\n0.158629 0.158629 0.158629 Bi\n0.841371 0.500000 -0.000000 Bi\n-0.000000 0.841371 0.500000 Bi\n0.500000 0.000000 0.841371 Bi\n-0.000000 0.341371 0.500000 Bi\n0.500000 0.000000 0.341371 Bi\n0.341371 0.500000 -0.000000 Bi\n0.658628 0.658629 0.658629 Bi\n",
"nsites": 14,
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],
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{
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"created_at": "2022-09-04T14:38:10.467218Z",
"updated_at": "2022-09-04T14:38:10.467253Z",
"structure_string": "In5 Ag1 Te8\n1.0\n6.293218 0.000000 0.000000\n0.000000 6.293218 0.000000\n-0.000000 0.000000 12.666016\nIn Ag Te\n5 1 8\ndirect\n0.000000 0.500000 0.256989 In\n0.000000 0.500000 0.743011 In\n0.500000 0.000000 0.743011 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.256989 In\n0.000000 0.000000 0.500000 Ag\n0.725382 0.274618 0.390963 Te\n0.220670 0.779330 0.888190 Te\n0.779330 0.220670 0.888190 Te\n0.779330 0.779330 0.111810 Te\n0.274618 0.725382 0.390963 Te\n0.220670 0.220670 0.111810 Te\n0.725382 0.725382 0.609037 Te\n0.274618 0.274618 0.609037 Te\n",
"nsites": 14,
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],
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{
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"created_at": "2022-09-04T14:38:16.332393Z",
"updated_at": "2022-09-04T14:38:16.332417Z",
"structure_string": "Li2 Fe2 Ni2 O8\n1.0\n5.742663 0.000000 0.000000\n2.871331 4.949848 0.083718\n2.871331 1.728880 4.638856\nLi Fe Ni O\n2 2 2 8\ndirect\n0.123170 0.126830 0.126830 Li\n0.876829 0.873170 0.873171 Li\n0.500000 -0.000000 0.500000 Fe\n0.499999 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500001 Ni\n0.499999 0.500000 0.500001 Ni\n0.264127 0.262762 0.262763 O\n0.267874 0.253887 0.710364 O\n0.267874 0.710363 0.253888 O\n0.710348 0.262762 0.262763 O\n0.289651 0.737238 0.737239 O\n0.732124 0.746113 0.289637 O\n0.732124 0.289636 0.746114 O\n0.735872 0.737238 0.737239 O\n",
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{
"id": "jvasp-47371",
"created_at": "2022-09-04T14:38:10.357266Z",
"updated_at": "2022-09-04T14:38:10.357292Z",
"structure_string": "Li4 Fe1 Si2 O7\n1.0\n-0.000000 4.475618 -0.000000\n-4.771257 2.237808 0.065670\n-1.114561 0.000000 6.700507\nLi Fe Si O\n4 1 2 7\ndirect\n0.163738 0.702273 0.434672 Li\n0.720526 0.574584 0.146693 Li\n0.295110 0.425416 0.853307 Li\n0.866011 0.297728 0.565329 Li\n0.000990 -0.000000 0.000000 Fe\n0.566738 0.848396 0.709525 Si\n0.415134 0.151605 0.290475 Si\n0.338156 0.894309 0.227134 O\n0.864025 0.733119 0.889568 O\n0.493829 0.591356 0.653652 O\n0.085185 0.408644 0.346348 O\n0.597144 0.266881 0.110433 O\n0.232465 0.105692 0.772867 O\n0.687952 -0.000000 0.500000 O\n",
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}
]
}