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{
"id": "jvasp-56525",
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{
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{
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{
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"created_at": "2022-09-04T14:36:37.664364Z",
"updated_at": "2022-09-04T14:36:37.664385Z",
"structure_string": "Mg2 Si2 N4\n1.0\n4.201105 -0.000000 -1.909347\n-0.867773 4.110505 -1.909347\n-0.173626 -0.214107 5.194458\nMg Si N\n2 2 4\ndirect\n0.250001 0.750001 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.000000 Si\n0.750001 0.250000 0.500000 Si\n0.813769 0.875001 0.250000 N\n0.625000 0.186232 0.750000 N\n0.436233 0.375000 0.250000 N\n0.125000 0.563768 0.750000 N\n",
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{
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"created_at": "2022-09-04T14:36:16.726222Z",
"updated_at": "2022-09-04T14:36:16.726248Z",
"structure_string": "Mg6 Nb1 Cr1\n1.0\n6.276475 -0.180005 0.000000\n-3.294125 5.345584 0.000000\n0.000000 0.000000 4.732420\nMg Nb Cr\n6 1 1\ndirect\n0.184098 0.832819 0.250000 Mg\n0.667180 0.315901 0.250000 Mg\n0.670527 0.829472 0.250000 Mg\n0.318803 0.663323 0.750000 Mg\n0.836676 0.181197 0.750000 Mg\n0.826396 0.673603 0.750000 Mg\n0.197480 0.302519 0.250000 Nb\n0.298834 0.201166 0.750000 Cr\n",
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{
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"created_at": "2022-09-04T14:37:02.543697Z",
"updated_at": "2022-09-04T14:37:02.543726Z",
"structure_string": "Li6 Ti2 P4 O16\n1.0\n0.000000 4.936397 0.009271\n8.902324 0.000000 0.000000\n0.000000 -4.423147 -6.323300\nLi Ti P O\n6 2 4 16\ndirect\n0.319639 0.137147 0.310627 Li\n0.000000 0.500000 0.000000 Li\n0.680362 0.637147 0.189374 Li\n-0.000000 0.000000 0.500000 Li\n0.319639 0.362853 0.810627 Li\n0.680361 0.862853 0.689374 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.189905 0.817959 0.216828 P\n0.810095 0.317959 0.283172 P\n0.189905 0.682041 0.716828 P\n0.810095 0.182041 0.783172 P\n0.476439 0.646451 0.691272 O\n0.853519 0.867204 0.012015 O\n0.523561 0.146451 0.808728 O\n0.146481 0.367204 0.487985 O\n0.745565 0.401734 0.091266 O\n0.832861 0.144833 0.256796 O\n0.167139 0.855167 0.743204 O\n0.745564 0.098266 0.591266 O\n0.853519 0.632796 0.512015 O\n0.476439 0.853549 0.191272 O\n0.146481 0.132796 0.987985 O\n0.523561 0.353549 0.308728 O\n0.254436 0.901734 0.408734 O\n0.832861 0.355167 0.756796 O\n0.254436 0.598266 0.908734 O\n0.167139 0.644833 0.243204 O\n",
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"density_atomic": 0.10089547437856075,
"volume": 277.5149249503872,
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"formula_full": "Li6 Ti2 P4 O16",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-112774",
"created_at": "2022-09-04T14:38:43.765819Z",
"updated_at": "2022-09-04T14:38:43.765836Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n4.984482 0.006265 -1.538137\n-0.896914 5.183784 -1.659201\n-0.002414 0.002832 7.466817\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114745 0.534973 0.094609 Li\n0.525276 0.217902 0.854814 Li\n0.501439 0.884130 0.468266 Li\n0.754075 0.445285 0.644720 Li\n-0.001394 0.004056 0.022133 Cr\n0.008228 0.995427 0.510246 Cr\n0.641330 0.329353 0.253129 P\n0.365354 0.682554 0.794940 P\n0.349357 0.262256 0.094720 O\n0.685774 0.596142 0.412046 O\n0.641313 0.784746 0.963286 O\n0.837316 0.320641 0.128664 O\n0.690907 0.132122 0.364812 O\n0.373404 0.406173 0.669504 O\n0.323436 0.871892 0.672662 O\n0.121167 0.676240 0.877013 O\n0.838085 0.134749 0.724002 F\n0.158079 0.852984 0.291847 F\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:42.057873Z",
"updated_at": "2022-09-04T14:36:42.057903Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.038469 -0.136300 0.030474\n-1.396882 6.420894 0.078539\n-0.129545 -0.237742 7.498284\nMo H O\n2 8 10\ndirect\n0.921169 0.006835 0.749792 Mo\n0.078832 -0.006835 0.250207 Mo\n0.239511 0.375654 0.153284 H\n0.266431 0.381060 0.646886 H\n0.760490 0.624346 0.846715 H\n0.733571 0.618940 0.353113 H\n0.331427 0.414536 0.404074 H\n0.338749 0.419062 0.903498 H\n0.661252 0.580938 0.096501 H\n0.668574 0.585464 0.595925 H\n0.123858 0.295490 0.260268 O\n0.000000 0.000000 0.000000 O\n0.000001 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500001 0.500000 0.500000 O\n0.497152 0.006478 0.752248 O\n0.502849 -0.006478 0.247751 O\n0.876144 0.704510 0.739731 O\n0.128041 0.301962 0.750888 O\n0.871960 0.698037 0.249111 O\n",
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{
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"created_at": "2022-09-04T14:38:27.656650Z",
"updated_at": "2022-09-04T14:38:27.656678Z",
"structure_string": "K2 Na1 As1 F6\n1.0\n5.228984 -0.000000 3.018955\n1.742995 4.929933 3.018955\n-0.000000 -0.000000 6.037910\nK Na As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250001 K\n0.749999 0.750000 0.750002 K\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 As\n0.241255 0.241255 0.758746 F\n0.241254 0.758745 0.758746 F\n0.758744 0.758745 0.241257 F\n0.241254 0.758745 0.241256 F\n0.758744 0.241255 0.758746 F\n0.758744 0.241255 0.241256 F\n",
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{
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"structure_string": "K8 Se4 O16\n1.0\n5.964567 -0.000000 0.000000\n-0.000000 7.634883 0.000000\n0.000000 0.000000 10.422801\nK Se O\n8 4 16\ndirect\n0.750000 0.161920 0.918042 K\n0.250000 0.838079 0.081958 K\n0.750000 0.661920 0.581958 K\n0.250000 0.338079 0.418042 K\n0.750000 -0.004287 0.295349 K\n0.250000 0.004287 0.704651 K\n0.750000 0.495712 0.204651 K\n0.250000 0.504287 0.795349 K\n0.750000 0.222295 0.580375 Se\n0.750000 0.722295 0.919625 Se\n0.250000 0.277705 0.080375 Se\n0.250000 0.777705 0.419625 Se\n0.021082 0.206698 0.157418 O\n0.521082 0.793302 0.842582 O\n0.250000 0.495583 0.073308 O\n0.021082 0.706698 0.342582 O\n0.521082 0.293302 0.657418 O\n0.478918 0.206698 0.157418 O\n0.978918 0.793302 0.842582 O\n0.750000 0.311283 0.432851 O\n0.250000 0.688717 0.567149 O\n0.750000 0.811283 0.067149 O\n0.250000 0.188717 0.932851 O\n0.750000 0.004417 0.573308 O\n0.250000 0.995583 0.426692 O\n0.750000 0.504416 0.926692 O\n0.978918 0.293302 0.657418 O\n0.478918 0.706698 0.342582 O\n",
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{
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"structure_string": "Ca8 Ti2 N8\n1.0\n5.883254 0.013980 1.098138\n1.930044 5.374745 1.898731\n0.011736 -0.004373 8.975774\nCa Ti N\n8 2 8\ndirect\n0.234418 0.955109 0.607549 Ca\n0.772969 0.579394 0.176816 Ca\n0.738373 0.229742 0.980497 Ca\n0.271056 0.519741 0.426942 Ca\n0.765582 0.044891 0.392451 Ca\n0.227031 0.420606 0.823184 Ca\n0.728944 0.480258 0.573058 Ca\n0.261626 0.770257 0.019503 Ca\n0.284869 0.151703 0.243558 Ti\n0.715130 0.848297 0.756442 Ti\n0.970646 0.708412 0.609434 N\n0.511017 0.177259 0.635742 N\n0.029354 0.291588 0.390566 N\n0.516832 0.634184 0.804185 N\n0.116448 0.167885 0.072204 N\n0.488983 0.822740 0.364258 N\n0.483167 0.365816 0.195815 N\n0.883551 0.832115 0.927796 N\n",
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{
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"structure_string": "Ca8 Ti2 N8\n1.0\n5.883381 0.014027 1.098294\n1.930148 5.374599 1.898912\n0.011903 -0.004267 8.976162\nCa Ti N\n8 2 8\ndirect\n0.234406 0.955108 0.607566 Ca\n0.772974 0.579399 0.176812 Ca\n0.738370 0.229746 0.980501 Ca\n0.271055 0.519762 0.426933 Ca\n0.765594 0.044892 0.392433 Ca\n0.227025 0.420601 0.823187 Ca\n0.728944 0.480238 0.573066 Ca\n0.261630 0.770255 0.019498 Ca\n0.284874 0.151705 0.243562 Ti\n0.715126 0.848295 0.756437 Ti\n0.970644 0.708419 0.609436 N\n0.510993 0.177260 0.635742 N\n0.029356 0.291581 0.390563 N\n0.516838 0.634168 0.804184 N\n0.116425 0.167870 0.072235 N\n0.489007 0.822740 0.364257 N\n0.483162 0.365832 0.195815 N\n0.883575 0.832130 0.927764 N\n",
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]
}