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{
"id": "jvasp-98503",
"created_at": "2022-09-04T14:38:18.084073Z",
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{
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"structure_string": "Ni6 P4 O16\n1.0\n4.700323 0.000000 0.000000\n0.000000 5.811731 -0.137862\n0.000000 -0.041057 10.127187\nNi P O\n6 4 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.985146 0.244301 0.273260 Ni\n0.485146 0.755698 0.226741 Ni\n0.514852 0.244301 0.773260 Ni\n0.014854 0.755698 0.726740 Ni\n0.500000 0.500000 0.500000 Ni\n0.422215 0.248157 0.093974 P\n0.922216 0.751843 0.406026 P\n0.577785 0.751843 0.906026 P\n0.077785 0.248157 0.593975 P\n0.752125 0.264621 0.600087 O\n0.193291 0.254341 0.450465 O\n0.693291 0.745658 0.049535 O\n0.235419 0.466500 0.662435 O\n0.747873 0.264622 0.100087 O\n0.806709 0.745658 0.549535 O\n0.306709 0.254340 0.950465 O\n0.296844 0.047326 0.171889 O\n0.796844 0.952673 0.328111 O\n0.703154 0.952671 0.828111 O\n0.203154 0.047326 0.671890 O\n0.264582 0.466500 0.162435 O\n0.764582 0.533500 0.337565 O\n0.735419 0.533500 0.837565 O\n0.247873 0.735377 0.399914 O\n0.252125 0.735377 0.899913 O\n",
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{
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"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
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{
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"structure_string": "V4 Zn6 O16\n1.0\n6.131918 -0.000000 -0.000000\n-3.065958 5.834006 0.000000\n-0.000000 -0.000000 8.317473\nV Zn O\n4 6 16\ndirect\n0.378177 0.756355 0.879390 V\n0.621824 0.243646 0.120610 V\n0.121823 0.243646 0.379390 V\n0.878177 0.756355 0.620610 V\n0.000000 0.000000 0.000000 Zn\n0.887397 0.274793 0.750000 Zn\n0.612604 0.725208 0.250000 Zn\n0.112603 0.725208 0.250000 Zn\n0.387397 0.274793 0.750000 Zn\n0.500000 0.000000 0.500000 Zn\n-0.000057 -0.000113 0.245295 O\n0.000057 0.000113 0.754705 O\n0.750586 0.501171 0.729211 O\n0.889504 0.236742 0.498762 O\n0.250586 0.501171 0.770789 O\n0.499943 -0.000113 0.254705 O\n0.500057 0.000113 0.745295 O\n0.152761 0.763258 0.998762 O\n0.389504 0.236742 0.001238 O\n0.347239 0.236742 0.498762 O\n0.110497 0.763258 0.501238 O\n0.847239 0.236742 0.001238 O\n0.610497 0.763258 0.998762 O\n0.652762 0.763258 0.501238 O\n0.749415 0.498829 0.229211 O\n0.249415 0.498829 0.270789 O\n",
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{
"id": "jvasp-56376",
"created_at": "2022-09-04T14:38:34.008807Z",
"updated_at": "2022-09-04T14:38:34.008840Z",
"structure_string": "Na2 Ti3 Cl8\n1.0\n6.215075 0.019207 4.779001\n2.364567 5.747725 4.779001\n0.028574 0.019207 7.839973\nNa Ti Cl\n2 3 8\ndirect\n0.827604 0.827604 0.827603 Na\n0.158918 0.158918 0.158918 Na\n0.060635 0.471435 0.471435 Ti\n0.471436 0.471435 0.060635 Ti\n0.471435 0.060636 0.471435 Ti\n0.900928 0.900927 0.401778 Cl\n0.900927 0.401780 0.900926 Cl\n0.587169 0.091003 0.091003 Cl\n0.401779 0.900927 0.900926 Cl\n0.421929 0.421929 0.421929 Cl\n0.091004 0.587168 0.091003 Cl\n0.604671 0.604671 0.604671 Cl\n0.091003 0.091003 0.587168 Cl\n",
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{
"id": "jvasp-112604",
"created_at": "2022-09-04T14:38:42.571078Z",
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"structure_string": "Ca4 Al6 O16\n1.0\n7.346197 -0.000000 -2.597273\n-3.673098 6.361993 -2.597273\n-0.000000 -0.000000 7.791818\nCa Al O\n4 6 16\ndirect\n0.338868 0.338868 0.338868 Ca\n0.661132 0.000000 0.000000 Ca\n-0.000000 0.661132 0.000000 Ca\n0.000000 0.000000 0.661132 Ca\n0.500000 0.750000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500001 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.562754 0.286960 0.562755 O\n0.171811 0.000000 0.000000 O\n0.828189 0.828189 0.828190 O\n0.275794 0.713040 0.275795 O\n0.437246 0.000000 0.724206 O\n0.724206 0.000000 0.437246 O\n0.724206 0.437246 0.000000 O\n-0.000000 0.437246 0.724206 O\n0.275794 0.275794 0.713040 O\n-0.000000 0.724205 0.437246 O\n0.562754 0.562754 0.286960 O\n-0.000000 0.171810 0.000000 O\n0.713040 0.275794 0.275795 O\n0.286960 0.562754 0.562755 O\n0.437246 0.724205 0.000000 O\n0.000000 0.000000 0.171811 O\n",
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{
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"created_at": "2022-09-04T14:38:43.435594Z",
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"structure_string": "Ni4 Mo6 O16\n1.0\n5.782861 -0.000000 0.000000\n-2.891430 5.008105 0.000000\n-0.000000 -0.000000 9.747857\nNi Mo O\n4 6 16\ndirect\n0.666666 0.333333 0.941954 Ni\n0.333333 0.666666 0.441954 Ni\n0.666666 0.333333 0.375275 Ni\n0.333333 0.666666 0.875276 Ni\n0.706597 0.853298 0.140204 Mo\n0.293402 0.146701 0.640204 Mo\n0.146701 0.853298 0.140204 Mo\n0.853298 0.146701 0.640204 Mo\n0.853298 0.706597 0.640204 Mo\n0.146701 0.293402 0.140204 Mo\n0.829397 0.658795 0.257104 O\n0.000000 0.000000 0.495737 O\n0.000000 0.000000 0.995738 O\n0.341204 0.170602 0.257104 O\n0.829397 0.170602 0.257104 O\n0.658795 0.829397 0.757105 O\n0.170602 0.829397 0.757105 O\n0.487680 0.975360 0.019705 O\n0.024638 0.512319 0.019705 O\n0.487680 0.512319 0.019705 O\n0.975361 0.487680 0.519705 O\n0.666666 0.333333 0.744595 O\n0.512319 0.487680 0.519705 O\n0.512319 0.024639 0.519705 O\n0.170602 0.341204 0.757105 O\n0.333333 0.666666 0.244595 O\n",
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"structure_string": "Mg4 Mo6 O16\n1.0\n2.897363 -5.018379 0.000000\n2.897363 5.018379 -0.000000\n0.000000 0.000000 9.956130\nMg Mo O\n4 6 16\ndirect\n0.666667 0.333332 0.008177 Mg\n0.333332 0.666667 0.508177 Mg\n0.666667 0.333332 0.442814 Mg\n0.333332 0.666667 0.942814 Mg\n0.146072 0.853927 0.246334 Mo\n0.853926 0.707853 0.746334 Mo\n0.292146 0.146073 0.746334 Mo\n0.853927 0.146072 0.746334 Mo\n0.707853 0.853926 0.246334 Mo\n0.146073 0.292146 0.246334 Mo\n0.487425 0.974850 0.362550 O\n0.974850 0.487425 0.862550 O\n0.333332 0.666667 0.140483 O\n0.000000 0.000000 0.889121 O\n0.000000 0.000000 0.389121 O\n0.512574 0.025149 0.862550 O\n0.025149 0.512574 0.362550 O\n0.167274 0.334548 0.628752 O\n0.167274 0.832725 0.628752 O\n0.334548 0.167274 0.128752 O\n0.832725 0.665451 0.128752 O\n0.487425 0.512574 0.362550 O\n0.665451 0.832725 0.628752 O\n0.832725 0.167274 0.128752 O\n0.512574 0.487425 0.862550 O\n0.666667 0.333332 0.640483 O\n",
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"created_at": "2022-09-04T14:35:52.901473Z",
"updated_at": "2022-09-04T14:35:52.901498Z",
"structure_string": "Ca4 Se6 O16\n1.0\n5.511787 0.031172 -0.583800\n-1.015970 8.071834 -0.303162\n-0.019035 0.052960 8.758125\nCa Se O\n4 6 16\ndirect\n0.757855 0.042972 0.651628 Ca\n0.242145 0.957027 0.348372 Ca\n0.712009 0.841838 0.041464 Ca\n0.287991 0.158161 0.958536 Ca\n0.729823 0.670768 0.425007 Se\n0.773850 0.445063 0.819973 Se\n0.226149 0.554936 0.180027 Se\n0.180259 0.801083 0.764316 Se\n0.819741 0.198917 0.235684 Se\n0.270177 0.329231 0.574993 Se\n0.007760 0.085220 0.138727 O\n0.992239 0.914779 0.861272 O\n0.544516 0.076915 0.179337 O\n0.551568 0.814222 0.478930 O\n0.086064 0.863425 0.584090 O\n0.253548 0.429264 0.030285 O\n0.746452 0.570735 0.969714 O\n0.318528 0.750489 0.129943 O\n0.681472 0.249511 0.870057 O\n0.507490 0.513789 0.313180 O\n0.492509 0.486210 0.686819 O\n0.125013 0.238048 0.718033 O\n0.874986 0.761952 0.281967 O\n0.448432 0.185777 0.521070 O\n0.913936 0.136574 0.415909 O\n0.455484 0.923083 0.820663 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Se",
"O"
],
"chemical_system": "Ca-O-Se",
"density": 3.7901018885762943,
"density_atomic": 0.06667371905234225,
"volume": 389.95874790768283,
"volume_molar": 9.03225565574393,
"formula_full": "Ca4 Se6 O16",
"formula_reduced": "Ca2Se3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.9986029953846156,
"spacegroup": 2
}
]
}