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{
"id": "jvasp-42971",
"created_at": "2022-09-04T14:37:27.224569Z",
"updated_at": "2022-09-04T14:37:27.224581Z",
"structure_string": "Li3 Si2 Ni2 O8\n1.0\n4.940719 -0.005086 0.003592\n0.041129 5.300170 0.035650\n0.018748 0.043212 6.320175\nLi Si Ni O\n3 2 2 8\ndirect\n0.496278 0.173140 0.998582 Li\n0.997753 0.826464 0.498789 Li\n0.003017 0.340329 0.246057 Li\n0.991331 0.324172 0.748441 Si\n0.493797 0.677405 0.245551 Si\n0.991423 0.826865 0.978527 Ni\n0.505279 0.165570 0.497344 Ni\n0.103571 0.184189 0.968810 O\n0.661280 0.283446 0.745716 O\n0.069709 0.623804 0.747220 O\n0.110411 0.189182 0.530065 O\n0.603891 0.827765 0.454460 O\n0.598723 0.378842 0.254827 O\n0.158346 0.686576 0.236912 O\n0.615335 0.825929 0.036521 O\n",
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{
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"structure_string": "Li4 P4 W2 O16\n1.0\n4.874778 0.000000 0.000000\n0.000000 5.827609 0.002001\n0.000000 -0.003926 10.097851\nLi P W O\n4 4 2 16\ndirect\n0.684495 0.730749 0.556267 Li\n0.315506 0.730750 0.056267 Li\n0.272279 0.730705 0.734560 Li\n0.727722 0.730705 0.234560 Li\n0.392332 0.230777 0.580222 P\n0.607668 0.230777 0.080222 P\n0.827522 0.730772 0.910842 P\n0.172479 0.730773 0.410842 P\n0.184802 0.230770 0.268171 W\n0.815198 0.230769 0.768171 W\n0.924358 0.730793 0.053223 O\n0.075642 0.730792 0.553223 O\n0.479578 0.730770 0.391913 O\n0.520423 0.730770 0.891913 O\n0.029381 0.523184 0.332208 O\n0.970620 0.523183 0.832208 O\n0.451420 0.436302 0.149523 O\n0.558370 0.230792 0.930768 O\n0.913666 0.230773 0.110608 O\n0.086335 0.230773 0.610608 O\n0.441630 0.230792 0.430768 O\n0.970588 0.938351 0.832200 O\n0.451377 0.025261 0.149492 O\n0.548623 0.025260 0.649492 O\n0.548581 0.436302 0.649523 O\n0.029412 0.938351 0.332200 O\n",
"nsites": 26,
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],
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"density_atomic": 0.0906356563389982,
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"formula_full": "Li4 P4 W2 O16",
"formula_reduced": "Li2P2WO8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 26
},
{
"id": "jvasp-11324",
"created_at": "2022-09-04T14:37:17.282655Z",
"updated_at": "2022-09-04T14:37:17.282672Z",
"structure_string": "Mg2 Ti3 O8\n1.0\n4.731643 -0.004986 -1.487113\n-0.873803 5.193332 -2.797649\n-0.093050 -0.211278 5.992391\nMg Ti O\n2 3 8\ndirect\n0.652864 0.723713 0.447427 Mg\n0.347134 0.276287 0.552573 Mg\n0.500000 0.999998 -0.000000 Ti\n0.999999 0.732869 -0.000000 Ti\n0.999998 0.267129 -0.000000 Ti\n0.079937 0.394028 0.788057 O\n0.920063 0.605969 0.211942 O\n0.080547 0.891515 0.783031 O\n0.919453 0.108483 0.216968 O\n0.406507 0.341596 0.231200 O\n0.406507 0.889603 0.231200 O\n0.593493 0.110395 0.768800 O\n0.593494 0.658403 0.768799 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Mg-O-Ti",
"density": 3.70704531406476,
"density_atomic": 0.09063426411020327,
"volume": 143.43361340908717,
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"formula_full": "Mg2 Ti3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-111626",
"created_at": "2022-09-04T14:38:52.872754Z",
"updated_at": "2022-09-04T14:38:52.872769Z",
"structure_string": "Na2 Ti2 Si4 O12\n1.0\n5.173552 -0.011195 1.093310\n1.234647 6.448772 0.754668\n-0.016885 0.015900 6.609065\nNa Ti Si O\n2 2 4 12\ndirect\n0.250039 0.193304 0.306825 Na\n0.749960 0.806695 0.693175 Na\n0.750011 0.412369 0.087643 Ti\n0.249989 0.587630 0.912356 Ti\n0.259149 0.699144 0.386843 Si\n0.740850 0.300854 0.613157 Si\n0.759142 0.886871 0.199081 Si\n0.240858 0.113128 0.800918 Si\n0.149372 0.292646 0.967512 O\n0.850628 0.707353 0.032488 O\n0.008418 0.134630 0.661064 O\n0.991581 0.865369 0.338936 O\n0.508408 0.161016 0.634668 O\n0.813822 0.394490 0.376471 O\n0.649368 0.467480 0.792646 O\n0.350632 0.532519 0.207354 O\n0.686155 0.123562 0.105461 O\n0.186178 0.605509 0.623528 O\n0.491592 0.838983 0.365332 O\n0.313844 0.876437 0.894539 O\n",
"nsites": 20,
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"volume": 220.66853832102942,
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"formula_full": "Na2 Ti2 Si4 O12",
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"spacegroup": 15
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{
"id": "jvasp-111061",
"created_at": "2022-09-04T14:38:37.982908Z",
"updated_at": "2022-09-04T14:38:37.982934Z",
"structure_string": "Ga1 Si1 Ni6\n1.0\n3.536215 -0.000000 0.000000\n0.000000 3.536215 0.000000\n-0.000000 -0.000000 7.058837\nGa Si Ni\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n0.500001 0.500001 -0.000000 Ni\n0.500001 0.500001 0.500000 Ni\n0.500001 0.000000 0.258150 Ni\n0.500001 0.000000 0.741851 Ni\n-0.000000 0.500001 0.258150 Ni\n-0.000000 0.500001 0.741851 Ni\n",
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"elements": [
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"Si",
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],
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"density_atomic": 0.09063157129757722,
"volume": 88.26946157352849,
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"formula_full": "Ga1 Si1 Ni6",
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"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-49917",
"created_at": "2022-09-04T14:37:18.332081Z",
"updated_at": "2022-09-04T14:37:18.332094Z",
"structure_string": "Ti8 O16\n1.0\n2.978453 -0.000000 0.000000\n-0.000000 4.723078 0.000000\n0.000000 0.000000 18.825155\nTi O\n8 16\ndirect\n0.749999 0.567396 0.930653 Ti\n0.250000 0.065691 0.811389 Ti\n0.749999 0.565691 0.688611 Ti\n0.250000 0.067396 0.569346 Ti\n0.749999 0.932605 0.430653 Ti\n0.250000 0.434309 0.311389 Ti\n0.749999 0.934310 0.188611 Ti\n0.250000 0.432604 0.069347 Ti\n0.749999 0.649340 0.116628 O\n0.749999 0.265875 0.261414 O\n0.250000 0.765875 0.238586 O\n0.250000 0.149339 0.383372 O\n0.749999 0.641402 0.360446 O\n0.250000 0.786311 0.484260 O\n0.749999 0.213690 0.515740 O\n0.250000 0.734125 0.738586 O\n0.749999 0.850661 0.616627 O\n0.749999 0.234125 0.761414 O\n0.250000 0.141401 0.139554 O\n0.250000 0.350661 0.883372 O\n0.749999 0.858599 0.860446 O\n0.250000 0.713690 0.984260 O\n0.250000 0.358599 0.639554 O\n0.749999 0.286310 0.015740 O\n",
"nsites": 24,
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"formula_full": "Ti8 O16",
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},
{
"id": "jvasp-15950",
"created_at": "2022-09-04T14:37:50.247593Z",
"updated_at": "2022-09-04T14:37:50.247622Z",
"structure_string": "Sc1 Co3 C1\n1.0\n3.806956 -0.000000 0.000000\n-0.000000 3.806956 -0.000000\n-0.000000 -0.000000 3.806956\nSc Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500001 0.500001 Co\n0.500001 0.000000 0.500001 Co\n0.500001 0.500001 0.000000 Co\n0.500001 0.500001 0.500001 C\n",
"nsites": 5,
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],
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"formula_full": "Sc1 Co3 C1",
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"spacegroup": 221
},
{
"id": "jvasp-8628",
"created_at": "2022-09-04T14:36:40.911616Z",
"updated_at": "2022-09-04T14:36:40.911633Z",
"structure_string": "Na2 Mn2 O4\n1.0\n2.875089 0.000000 0.000000\n0.000000 4.858801 0.000000\n0.000000 0.000000 6.319580\nNa Mn O\n2 2 4\ndirect\n0.500000 0.000000 0.124801 Na\n0.000000 0.500000 0.875199 Na\n0.500000 0.000000 0.625891 Mn\n0.000000 0.500000 0.374109 Mn\n0.000000 0.000000 0.418607 O\n0.500000 0.500000 0.581393 O\n0.000000 0.000000 0.829714 O\n0.500000 0.500000 0.170286 O\n",
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],
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"volume": 88.28127996455699,
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"formula_full": "Na2 Mn2 O4",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-106765",
"created_at": "2022-09-04T14:36:58.464895Z",
"updated_at": "2022-09-04T14:36:58.464913Z",
"structure_string": "Nb1 B2 W1\n1.0\n4.624315 0.006758 0.000000\n-3.482976 3.041909 0.000000\n0.000000 0.000000 3.132949\nNb B W\n1 2 1\ndirect\n0.147181 0.852819 0.500000 Nb\n0.439378 0.560622 0.500000 B\n0.557033 0.442966 -0.000000 B\n0.856405 0.143595 -0.000000 W\n",
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],
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{
"id": "jvasp-10213",
"created_at": "2022-09-04T14:37:28.209679Z",
"updated_at": "2022-09-04T14:37:28.209703Z",
"structure_string": "Li4 Zn2 Ge2 O8\n1.0\n0.000000 5.077980 -0.000247\n5.467342 0.000000 0.000000\n0.000000 -5.054450 -6.359957\nLi Zn Ge O\n4 2 2 8\ndirect\n0.501306 0.835889 0.000301 Li\n0.752180 0.671798 0.751484 Li\n0.752180 0.328201 0.251484 Li\n0.501306 0.164111 0.500301 Li\n0.247906 0.664202 0.248166 Zn\n0.247906 0.335798 0.748166 Zn\n0.996302 0.833123 0.500264 Ge\n0.996301 0.166876 0.000263 Ge\n0.645129 0.173173 0.001475 O\n0.876044 0.676064 0.269015 O\n0.645129 0.826827 0.501475 O\n0.876044 0.323936 0.769015 O\n0.110777 0.141363 0.498745 O\n0.110777 0.858636 -0.001255 O\n0.344360 0.680769 0.731555 O\n0.344360 0.319231 0.231555 O\n",
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"formula_full": "Li4 Zn2 Ge2 O8",
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{
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"created_at": "2022-09-04T14:36:58.520082Z",
"updated_at": "2022-09-04T14:36:58.520103Z",
"structure_string": "Mg2 Ni2 Ge4 O12\n1.0\n5.113159 -0.217672 0.908607\n1.050007 6.467583 0.611158\n-0.286860 -0.044324 6.574299\nMg Ni Ge O\n2 2 4 12\ndirect\n0.750000 0.266655 0.733346 Mg\n0.250000 0.733345 0.266655 Mg\n0.750001 0.909317 0.090684 Ni\n0.250000 0.090684 0.909317 Ni\n0.795231 0.397163 0.205604 Ge\n0.704770 0.794396 0.602838 Ge\n0.204769 0.602837 0.794397 Ge\n0.295231 0.205604 0.397163 Ge\n0.628072 0.975342 0.794988 O\n0.871929 0.205013 0.024659 O\n0.617313 0.629380 0.136474 O\n0.882688 0.863527 0.370621 O\n0.382687 0.370621 0.863527 O\n0.894402 0.564289 0.708732 O\n0.105598 0.435712 0.291268 O\n0.394402 0.708732 0.564289 O\n0.128071 0.794988 0.975342 O\n0.605598 0.291269 0.435712 O\n0.117313 0.136474 0.629380 O\n0.371929 0.024659 0.205012 O\n",
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],
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"formula_full": "Mg2 Ni2 Ge4 O12",
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{
"id": "jvasp-45577",
"created_at": "2022-09-04T14:37:28.219562Z",
"updated_at": "2022-09-04T14:37:28.219571Z",
"structure_string": "Mg2 Ni2 Ge4 O12\n1.0\n5.113223 -0.217625 0.908672\n1.050079 6.467582 0.611204\n-0.286781 -0.044294 6.574317\nMg Ni Ge O\n2 2 4 12\ndirect\n0.750000 0.266652 0.733348 Mg\n0.250000 0.733348 0.266651 Mg\n0.750000 0.909318 0.090680 Ni\n0.250000 0.090681 0.909319 Ni\n0.795232 0.397161 0.205596 Ge\n0.704768 0.794403 0.602838 Ge\n0.204768 0.602839 0.794403 Ge\n0.295232 0.205597 0.397162 Ge\n0.628077 0.975343 0.794987 O\n0.871923 0.205012 0.024656 O\n0.617317 0.629376 0.136469 O\n0.882683 0.863530 0.370623 O\n0.382683 0.370624 0.863530 O\n0.894410 0.564291 0.708733 O\n0.105590 0.435709 0.291267 O\n0.394410 0.708733 0.564291 O\n0.128077 0.794987 0.975343 O\n0.605590 0.291267 0.435709 O\n0.117317 0.136470 0.629377 O\n0.371923 0.024656 0.205013 O\n",
"nsites": 20,
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],
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"formula_full": "Mg2 Ni2 Ge4 O12",
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}
]
}