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{
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{
"id": "jvasp-30025",
"created_at": "2022-09-04T14:38:06.586897Z",
"updated_at": "2022-09-04T14:38:06.586908Z",
"structure_string": "Zn4 C8 S8 N8\n1.0\n7.044362 -0.008263 2.511121\n-0.314024 7.647360 2.062238\n0.041248 -0.046211 10.312923\nZn C S N\n4 8 8 8\ndirect\n0.685643 0.396062 0.833457 Zn\n0.781562 0.065379 0.318900 Zn\n0.218439 0.934621 0.681100 Zn\n0.314358 0.603938 0.166543 Zn\n0.563257 0.103484 0.115296 C\n0.869095 0.703887 0.887827 C\n0.010878 0.255803 0.607917 C\n0.606261 0.424654 0.305882 C\n0.130906 0.296113 0.112173 C\n0.989123 0.744198 0.392082 C\n0.436744 0.896516 0.884704 C\n0.393740 0.575347 0.694117 C\n0.176701 0.168370 0.497092 S\n0.273954 0.680221 0.594018 S\n0.476339 0.039462 0.730994 S\n0.956849 0.882268 0.899158 S\n0.823300 0.831630 0.502908 S\n0.043151 0.117733 0.100842 S\n0.726047 0.319780 0.405981 S\n0.523661 0.960538 0.269006 S\n0.590748 0.203628 0.004272 N\n0.889484 0.318515 0.685408 N\n0.481519 0.496013 0.762870 N\n0.518482 0.503987 0.237129 N\n0.198489 0.423841 0.116907 N\n0.409253 0.796372 0.995727 N\n0.110517 0.681486 0.314591 N\n0.801512 0.576159 0.883093 N\n",
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{
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"structure_string": "Rb8 Se4 O16\n1.0\n6.148392 -0.000000 0.000000\n0.000000 7.992986 0.000000\n0.000000 0.000000 10.806558\nRb Se O\n8 4 16\ndirect\n0.750000 0.667347 0.589129 Rb\n0.750000 0.167347 0.910871 Rb\n0.250000 0.832653 0.089129 Rb\n0.750000 0.989047 0.296800 Rb\n0.250000 0.010953 0.703201 Rb\n0.750000 0.489047 0.203201 Rb\n0.250000 0.510953 0.796800 Rb\n0.250000 0.332653 0.410871 Rb\n0.750000 0.229603 0.579218 Se\n0.250000 0.770398 0.420782 Se\n0.750000 0.729603 0.920783 Se\n0.250000 0.270397 0.079218 Se\n0.250000 0.479288 0.082597 O\n0.750000 0.520712 0.917403 O\n0.972403 0.803044 0.849396 O\n0.750000 0.301798 0.433195 O\n0.250000 0.698202 0.566805 O\n0.750000 0.801798 0.066805 O\n0.250000 0.198202 0.933195 O\n0.972403 0.303044 0.650604 O\n0.472404 0.696957 0.349396 O\n0.527596 0.803044 0.849396 O\n0.027596 0.196956 0.150604 O\n0.027596 0.696957 0.349396 O\n0.527596 0.303044 0.650604 O\n0.472404 0.196956 0.150604 O\n0.750000 0.020712 0.582597 O\n0.250000 0.979289 0.417403 O\n",
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"formula_full": "Rb8 Se4 O16",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-98041",
"created_at": "2022-09-04T14:38:12.093401Z",
"updated_at": "2022-09-04T14:38:12.093431Z",
"structure_string": "Ca4 V8 O16\n1.0\n2.971468 -0.000000 0.000000\n0.000000 9.261880 0.000000\n0.000000 0.000000 10.758675\nCa V O\n4 8 16\ndirect\n0.250000 0.242010 0.345057 Ca\n0.250000 0.742010 0.154943 Ca\n0.750000 0.257990 0.845057 Ca\n0.750000 0.757990 0.654943 Ca\n0.250000 0.583470 0.894692 V\n0.750000 0.416530 0.105308 V\n0.750000 0.936446 0.886524 V\n0.750000 0.916530 0.394692 V\n0.250000 0.563554 0.386524 V\n0.750000 0.436446 0.613476 V\n0.250000 0.063554 0.113476 V\n0.250000 0.083470 0.605308 V\n0.750000 0.523811 0.783331 O\n0.250000 0.083231 0.926894 O\n0.750000 0.916769 0.073107 O\n0.250000 0.976189 0.283330 O\n0.750000 0.023811 0.716670 O\n0.250000 0.476189 0.216670 O\n0.250000 0.883050 0.523645 O\n0.250000 0.293259 0.664664 O\n0.250000 0.383050 0.976356 O\n0.750000 0.616950 0.023644 O\n0.250000 0.793259 0.835337 O\n0.750000 0.206741 0.164664 O\n0.750000 0.416769 0.426894 O\n0.750000 0.706741 0.335336 O\n0.750000 0.116950 0.476356 O\n0.250000 0.583231 0.573107 O\n",
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{
"id": "jvasp-57297",
"created_at": "2022-09-04T14:38:14.674531Z",
"updated_at": "2022-09-04T14:38:14.674558Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n0.000000 5.183504 -0.002452\n12.224342 0.000000 0.000000\n0.000000 -2.617513 -6.088565\nEr Mo O F\n4 4 16 4\ndirect\n0.360891 0.050501 0.199667 Er\n0.360891 0.449499 0.699667 Er\n0.639109 0.949499 0.800334 Er\n0.639109 0.550501 0.300333 Er\n0.076810 0.144228 0.628698 Mo\n0.076810 0.355772 0.128698 Mo\n0.923190 0.644228 0.871303 Mo\n0.923190 0.855772 0.371302 Mo\n0.241552 0.654349 0.096095 O\n0.189755 0.279087 0.705256 O\n0.002270 0.069151 0.837175 O\n0.758448 0.154349 0.403905 O\n0.002270 0.430849 0.337175 O\n0.997730 0.569150 0.662826 O\n0.997730 0.930849 0.162825 O\n0.810245 0.779087 0.794744 O\n0.308945 0.065214 0.537269 O\n0.189755 0.220913 0.205256 O\n0.758448 0.345651 0.903906 O\n0.308944 0.434786 0.037268 O\n0.810245 0.720913 0.294744 O\n0.241552 0.845651 0.596095 O\n0.691055 0.934786 0.462732 O\n0.691056 0.565214 0.962732 O\n0.545112 0.099444 0.963566 F\n0.545111 0.400556 0.463565 F\n0.454888 0.900556 0.036435 F\n0.454888 0.599444 0.536435 F\n",
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{
"id": "jvasp-48230",
"created_at": "2022-09-04T14:38:06.735740Z",
"updated_at": "2022-09-04T14:38:06.735753Z",
"structure_string": "Li4 Cr3 Co3 Ni2 O16\n1.0\n5.637329 -0.018828 -0.064784\n-2.789239 -4.899075 0.064317\n0.105433 0.062074 -9.283759\nLi Cr Co Ni O\n4 3 3 2 16\ndirect\n0.330680 0.669300 0.891559 Li\n0.008782 0.991193 0.996490 Li\n0.012295 0.987665 0.495868 Li\n0.658863 0.341127 0.398108 Li\n0.166121 0.347346 0.210755 Cr\n0.652638 0.833870 0.210755 Cr\n0.833644 0.166330 0.707021 Cr\n0.345894 0.165528 0.715080 Co\n0.834444 0.654080 0.715079 Co\n0.170192 0.829796 0.212282 Co\n0.331870 0.668108 0.490650 Ni\n0.665380 0.334602 0.984717 Ni\n0.835592 0.164393 0.103203 O\n0.328840 0.167819 0.103340 O\n0.669919 0.330053 0.602707 O\n0.959018 0.477578 0.841075 O\n0.522401 0.040959 0.841076 O\n0.167338 0.832633 0.604313 O\n0.474941 0.970064 0.337010 O\n0.474007 0.525985 0.341189 O\n0.678292 0.836023 0.607501 O\n0.003593 0.996384 0.809984 O\n-0.004200 0.004191 0.308112 O\n0.333537 0.666445 0.096439 O\n0.519586 0.480389 0.835658 O\n0.163943 0.321669 0.607502 O\n0.029931 0.525054 0.337014 O\n0.832163 0.671143 0.103340 O\n",
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"density_atomic": 0.10901783361762848,
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"formula_full": "Li4 Cr3 Co3 Ni2 O16",
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},
{
"id": "jvasp-35263",
"created_at": "2022-09-04T14:38:06.797823Z",
"updated_at": "2022-09-04T14:38:06.797852Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n7.341324 -0.000000 -0.000000\n-0.000000 7.341324 -0.000000\n-0.000000 -0.000000 12.082831\nNa Zn Se\n8 8 12\ndirect\n0.940684 0.344648 0.445614 Na\n0.059316 0.655352 0.945614 Na\n0.844647 0.559315 0.695614 Na\n0.155352 0.440684 0.195614 Na\n0.655352 0.059316 0.054386 Na\n0.344648 0.940684 0.554386 Na\n0.559315 0.844647 0.304386 Na\n0.440684 0.155352 0.804386 Na\n0.690247 0.523095 0.115789 Zn\n0.309752 0.476905 0.615789 Zn\n0.023095 0.809752 0.365789 Zn\n0.976904 0.190247 0.865789 Zn\n0.476905 0.309752 0.384211 Zn\n0.809752 0.023095 0.634211 Zn\n0.190247 0.976904 0.134211 Zn\n0.523095 0.690247 0.884211 Zn\n0.781844 0.781844 0.500000 Se\n0.585296 0.277939 0.580528 Se\n0.414703 0.722060 0.080528 Se\n0.777939 0.914703 0.830528 Se\n0.222060 0.085296 0.330528 Se\n0.722060 0.414703 0.919472 Se\n0.277939 0.585296 0.419472 Se\n0.914703 0.777939 0.169472 Se\n0.085296 0.222060 0.669472 Se\n0.718155 0.281844 0.250000 Se\n0.281844 0.718155 0.750000 Se\n0.218155 0.218155 0.000000 Se\n",
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"volume": 651.2046367743347,
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"formula_full": "Na8 Zn8 Se12",
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{
"id": "jvasp-29729",
"created_at": "2022-09-04T14:38:06.800724Z",
"updated_at": "2022-09-04T14:38:06.800738Z",
"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.672029 0.000000 0.000000\n0.000000 11.551244 0.000000\n0.000000 0.000000 13.798508\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.329250 0.342823 Fe\n0.750000 0.670750 0.657177 Fe\n0.250000 0.829249 0.157177 Fe\n0.750000 0.170750 0.842823 Fe\n0.750000 0.527730 0.109605 Bi\n0.250000 0.972270 0.609605 Bi\n0.250000 0.472270 0.890395 Bi\n0.750000 0.027730 0.390395 Bi\n0.750000 0.851819 0.920250 Sb\n0.250000 0.148180 0.079751 Sb\n0.750000 0.351819 0.579751 Sb\n0.250000 0.648180 0.420249 Sb\n0.750000 0.437408 0.402668 S\n0.750000 0.217835 0.285805 S\n0.250000 0.394342 0.193178 S\n0.250000 0.282164 0.785805 S\n0.750000 0.264741 0.988662 S\n0.250000 0.735259 0.011338 S\n0.750000 0.105658 0.693178 S\n0.250000 0.062592 0.902668 S\n0.750000 0.605657 0.806822 S\n0.750000 0.717835 0.214195 S\n0.250000 0.562592 0.597332 S\n0.250000 0.235259 0.488662 S\n0.250000 0.894342 0.306822 S\n0.750000 0.937408 0.097332 S\n0.750000 0.764741 0.511338 S\n0.250000 0.782164 0.714195 S\n",
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{
"id": "jvasp-35188",
"created_at": "2022-09-04T14:38:06.802804Z",
"updated_at": "2022-09-04T14:38:06.802830Z",
"structure_string": "Zn8 Si4 O16\n1.0\n4.841702 -0.000000 0.000000\n-0.000000 6.080083 0.000000\n0.000000 0.000000 10.369486\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.483465 0.750000 0.780953 Zn\n0.016535 0.750000 0.280953 Zn\n0.516535 0.250000 0.219047 Zn\n0.983465 0.250000 0.719048 Zn\n0.427985 0.250000 0.903479 Si\n0.072014 0.250000 0.403478 Si\n0.572014 0.750000 0.096522 Si\n0.927985 0.750000 0.596522 Si\n0.281204 0.467162 0.835237 O\n0.218796 0.032837 0.335237 O\n0.281204 0.032837 0.835237 O\n0.218796 0.467162 0.335237 O\n0.718796 0.532837 0.164763 O\n0.781204 0.967162 0.664764 O\n0.216792 0.250000 0.551240 O\n0.233812 0.750000 0.093100 O\n0.783207 0.750000 0.448760 O\n0.716792 0.750000 0.948761 O\n0.766187 0.250000 0.906901 O\n0.733812 0.250000 0.406901 O\n0.781204 0.532837 0.664764 O\n0.266188 0.750000 0.593100 O\n0.283208 0.250000 0.051240 O\n0.718796 0.967162 0.164763 O\n",
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"formula_full": "Zn8 Si4 O16",
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},
{
"id": "jvasp-117445",
"created_at": "2022-09-04T14:38:27.510073Z",
"updated_at": "2022-09-04T14:38:27.510091Z",
"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
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},
{
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"created_at": "2022-09-04T14:38:28.602372Z",
"updated_at": "2022-09-04T14:38:28.602391Z",
"structure_string": "Ti8 Mn4 O16\n1.0\n5.789204 -0.001064 1.741586\n3.157638 5.155304 -0.000176\n0.006886 -0.003913 10.470993\nTi Mn O\n8 4 16\ndirect\n0.499997 0.500001 0.000004 Ti\n0.500003 -0.000001 0.499996 Ti\n0.500026 0.249959 0.250005 Ti\n0.499974 0.750042 0.749994 Ti\n0.500026 0.750012 0.250006 Ti\n0.499973 0.249989 0.749994 Ti\n0.999982 0.750007 0.250004 Ti\n0.000019 0.249993 0.749996 Ti\n0.875014 0.812495 0.937470 Mn\n0.124987 0.187505 0.062527 Mn\n0.874981 0.312508 0.437526 Mn\n0.125017 0.687494 0.562475 Mn\n0.740062 0.610151 0.870039 O\n0.740096 0.110155 0.370051 O\n0.259897 0.350256 0.629951 O\n0.259925 0.850220 0.129967 O\n0.740073 0.149785 0.870033 O\n0.740106 0.649741 0.370048 O\n0.279747 0.610134 0.870047 O\n0.740069 0.379962 0.639885 O\n0.259868 0.120075 0.860157 O\n0.259931 0.620039 0.360114 O\n0.259907 0.889847 0.629947 O\n0.259935 0.389848 0.129961 O\n0.720257 0.389865 0.129954 O\n0.740131 0.879927 0.139843 O\n0.279704 0.110152 0.370056 O\n0.720293 0.889850 0.629943 O\n",
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"formula_reduced": "Ti2MnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.128223986863711,
"spacegroup": 227
},
{
"id": "jvasp-35198",
"created_at": "2022-09-04T14:38:12.027599Z",
"updated_at": "2022-09-04T14:38:12.027629Z",
"structure_string": "Na2 Li4 B2 P4 O16\n1.0\n-5.444135 0.013539 0.028289\n-0.328032 -7.405406 0.007027\n2.631465 1.724889 7.347138\nNa Li B P O\n2 4 2 4 16\ndirect\n0.252690 0.882969 0.743590 Na\n0.747309 0.117031 0.256411 Na\n0.309057 0.503607 0.857898 Li\n0.690941 0.496394 0.142103 Li\n0.858307 0.467186 0.596227 Li\n0.141691 0.532815 0.403774 Li\n0.748533 0.047579 0.766593 B\n0.251466 0.952421 0.233408 B\n0.146513 0.250587 0.054041 P\n0.853486 0.749413 0.945959 P\n0.378234 0.227797 0.547399 P\n0.621764 0.772203 0.452602 P\n0.197936 0.067802 0.393992 O\n0.802063 0.932199 0.606009 O\n0.356996 0.376984 0.054406 O\n0.643003 0.623016 0.945595 O\n0.275841 0.065118 0.106291 O\n0.724157 0.934882 0.893710 O\n0.200340 0.379561 0.597122 O\n0.032915 0.816720 0.149295 O\n0.987622 0.335137 0.176728 O\n0.012376 0.664864 0.823273 O\n0.496581 0.138312 0.717559 O\n0.503417 0.861688 0.282442 O\n0.411305 0.712943 0.515572 O\n0.967084 0.183280 0.850706 O\n0.799658 0.620439 0.402879 O\n0.588693 0.287057 0.484429 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Na",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Na-O-P",
"density": 2.6585657711666006,
"density_atomic": 0.09432641216020975,
"volume": 296.8415670516874,
"volume_molar": 6.384363215015141,
"formula_full": "Na2 Li4 B2 P4 O16",
"formula_reduced": "NaLi2B(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.506575041666667,
"spacegroup": 2
},
{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
"updated_at": "2022-09-04T14:38:27.465775Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.962063507444705,
"density_atomic": 0.10399423219383502,
"volume": 269.24570150977945,
"volume_molar": 5.7908411197029865,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.056998842857143,
"spacegroup": 62
}
]
}