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"id": "jvasp-59825",
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"structure_string": "Mg4 V4 P8 O28\n1.0\n0.000000 7.052286 -0.006834\n8.465844 0.000000 0.000000\n0.000000 -3.612573 -8.333942\nMg V P O\n4 4 8 28\ndirect\n0.696067 0.942614 0.817366 Mg\n0.303934 0.442614 0.682633 Mg\n0.696067 0.557385 0.317366 Mg\n0.303934 0.057385 0.182633 Mg\n0.235365 0.074409 0.607479 V\n0.764636 0.925591 0.392520 V\n0.764636 0.574409 0.892520 V\n0.235365 0.425591 0.107479 V\n0.938322 0.268651 0.755170 P\n0.469981 0.721814 0.533292 P\n0.938322 0.231349 0.255170 P\n0.469981 0.778186 0.033292 P\n0.061679 0.768650 0.744829 P\n0.530020 0.221814 0.966707 P\n0.061679 0.731349 0.244829 P\n0.530019 0.278186 0.466707 P\n0.880753 0.112040 0.804361 O\n0.119121 0.237021 0.200906 O\n0.516611 0.910242 0.158319 O\n0.377175 0.224748 0.049004 O\n0.622826 0.775251 0.950995 O\n0.483389 0.410242 0.341680 O\n0.516611 0.589757 0.658319 O\n0.880753 0.387960 0.304361 O\n0.880879 0.737020 0.299093 O\n0.546794 0.115250 0.398859 O\n0.026611 0.599282 0.120758 O\n0.453207 0.884750 0.601140 O\n0.749788 0.331992 0.596233 O\n0.973389 0.099283 0.379241 O\n0.880879 0.762979 0.799093 O\n0.973389 0.400717 0.879241 O\n0.026611 0.900717 0.620758 O\n0.377175 0.275252 0.549004 O\n0.483390 0.089758 0.841680 O\n0.453207 0.615250 0.101140 O\n0.622826 0.724748 0.450996 O\n0.250213 0.831992 0.903766 O\n0.546794 0.384750 0.898859 O\n0.119248 0.887960 0.195639 O\n0.119248 0.612040 0.695639 O\n0.749788 0.168007 0.096233 O\n0.119122 0.262979 0.700906 O\n0.250213 0.668007 0.403766 O\n",
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{
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"structure_string": "N4 O8\n1.0\n0.000000 5.905969 0.035048\n4.612273 0.000000 0.000000\n0.000000 -3.116986 -5.637535\nN O\n4 8\ndirect\n0.164400 0.006218 0.018406 N\n0.835600 0.506217 0.481594 N\n0.835599 0.993782 0.981594 N\n0.164400 0.493782 0.518407 N\n0.290126 0.206587 0.138967 O\n0.709874 0.706586 0.361033 O\n0.709874 0.793413 0.861033 O\n0.290126 0.293413 0.638968 O\n0.205409 0.811314 0.916975 O\n0.794591 0.311315 0.583026 O\n0.794591 0.188685 0.083026 O\n0.205409 0.688685 0.416974 O\n",
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{
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"structure_string": "Fe12 S12\n1.0\n0.000000 6.545881 0.012386\n5.665324 0.000000 0.000000\n0.000000 -0.167124 -7.981970\nFe S\n12 12\ndirect\n0.540695 0.727634 0.076641 Fe\n0.092418 0.299255 0.563194 Fe\n0.092418 0.200745 0.063194 Fe\n0.907583 0.700745 0.436806 Fe\n0.825571 0.207991 0.787727 Fe\n0.174429 0.707991 0.712272 Fe\n0.907583 0.799254 0.936806 Fe\n0.825571 0.292009 0.287727 Fe\n0.540695 0.772364 0.576641 Fe\n0.459305 0.272365 0.923359 Fe\n0.459305 0.227635 0.423359 Fe\n0.174429 0.792008 0.212272 Fe\n0.871375 0.933757 0.188119 S\n0.128625 0.433757 0.311881 S\n0.242132 0.914591 0.477320 S\n0.757868 0.414591 0.022680 S\n0.757868 0.085409 0.522680 S\n0.407200 0.426319 0.661743 S\n0.592801 0.926318 0.838257 S\n0.592801 0.573680 0.338257 S\n0.407199 0.073681 0.161743 S\n0.871376 0.566242 0.688119 S\n0.242133 0.585408 0.977320 S\n0.128625 0.066242 0.811881 S\n",
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{
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"updated_at": "2022-09-04T14:37:28.044960Z",
"structure_string": "Ca6 Te2 O12\n1.0\n0.000000 5.600326 -0.005910\n5.852534 0.000000 0.000000\n0.000000 -5.557204 -8.067308\nCa Te O\n6 2 12\ndirect\n0.728554 0.555594 0.745003 Ca\n0.271448 0.055595 0.754998 Ca\n0.271447 0.444405 0.254997 Ca\n0.728554 0.944405 0.245003 Ca\n0.500000 0.500000 0.000000 Ca\n0.500001 0.000000 0.500000 Ca\n0.000001 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.889876 0.555781 0.274095 O\n0.110125 0.055782 0.225905 O\n0.334178 0.178774 0.050678 O\n0.665823 0.678774 0.449322 O\n0.665824 0.821225 0.949322 O\n0.241418 0.724007 0.071087 O\n0.758584 0.275992 0.928914 O\n0.241418 0.775992 0.571087 O\n0.889877 0.944218 0.774095 O\n0.758583 0.224007 0.428913 O\n0.334178 0.321225 0.550678 O\n0.110126 0.444218 0.725906 O\n",
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{
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"structure_string": "Np4 Cu4 Se8\n1.0\n0.000000 6.611867 -0.000798\n7.366911 0.000000 0.000000\n0.000000 -0.886610 -7.054037\nNp Cu Se\n4 4 8\ndirect\n0.307336 0.951048 0.203443 Np\n0.307336 0.548951 0.703443 Np\n0.692665 0.048951 0.796558 Np\n0.692665 0.451049 0.296557 Np\n0.064007 0.337551 0.038460 Cu\n0.935993 0.837551 0.461540 Cu\n0.935993 0.662449 0.961541 Cu\n0.064007 0.162449 0.538460 Cu\n0.583038 0.770674 0.501817 Se\n0.102274 0.609396 0.288364 Se\n0.416962 0.270674 0.998184 Se\n0.416962 0.229326 0.498184 Se\n0.897727 0.390604 0.711637 Se\n0.897727 0.109396 0.211637 Se\n0.102274 0.890603 0.788364 Se\n0.583038 0.729326 0.001816 Se\n",
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{
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"structure_string": "Na6 Fe2 F12\n1.0\n0.000000 5.418220 -0.005819\n5.679893 0.000000 0.000000\n0.000000 -0.046124 -7.805712\nNa Fe F\n6 2 12\ndirect\n0.769529 0.076062 0.497264 Na\n0.230472 0.576062 0.502736 Na\n0.730504 0.948347 0.002707 Na\n0.269496 0.448347 0.997292 Na\n0.749991 0.512212 0.250009 Na\n0.250009 0.012212 0.749991 Na\n0.250019 0.012195 0.249994 Fe\n0.749981 0.512195 0.750006 Fe\n0.366476 0.962876 0.474562 F\n0.633524 0.462876 0.525438 F\n0.915409 0.788355 0.681872 F\n0.084591 0.288355 0.318128 F\n0.866446 0.561503 0.974573 F\n0.584564 0.236051 0.818153 F\n0.032246 0.335567 0.696609 F\n0.967755 0.835567 0.303391 F\n0.467721 0.688828 0.803392 F\n0.415437 0.736051 0.181847 F\n0.133555 0.061503 0.025427 F\n0.532280 0.188828 0.196608 F\n",
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{
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"structure_string": "Na12 Mn4 O12\n1.0\n0.000000 5.984912 0.012445\n10.764406 0.000000 0.000000\n0.000000 -0.192165 -5.962460\nNa Mn O\n12 4 12\ndirect\n0.904361 0.775586 0.052055 Na\n0.853835 0.002805 0.353457 Na\n0.980640 0.280093 0.497504 Na\n0.404361 0.724415 0.052054 Na\n0.519358 0.780093 0.502497 Na\n0.353835 0.497195 0.353457 Na\n0.646164 0.502805 0.646544 Na\n0.480640 0.219907 0.497504 Na\n0.595638 0.275586 0.947946 Na\n0.019359 0.719908 0.502496 Na\n0.146164 0.997195 0.646544 Na\n0.095638 0.224414 0.947946 Na\n0.170566 0.501461 0.834845 Mn\n0.670565 0.998540 0.834845 Mn\n0.329433 0.001461 0.165155 Mn\n0.829433 0.498539 0.165156 Mn\n0.603196 0.911449 0.109702 O\n0.675387 0.370655 0.296864 O\n0.693999 0.628447 0.307680 O\n0.806000 0.128447 0.692321 O\n0.824612 0.870656 0.703137 O\n0.896803 0.411449 0.890299 O\n0.103196 0.588552 0.109702 O\n0.175387 0.129345 0.296864 O\n0.193999 0.871554 0.307680 O\n0.306000 0.371553 0.692321 O\n0.324612 0.629345 0.703136 O\n0.396803 0.088551 0.890299 O\n",
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"updated_at": "2022-09-04T14:37:28.850322Z",
"structure_string": "Co8 O4 F12\n1.0\n0.000000 5.499053 -0.021506\n4.600737 0.000000 0.000000\n0.000000 -1.108969 -10.272060\nCo O F\n8 4 12\ndirect\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.741302 0.534473 0.727444 Co\n0.258698 0.465528 0.272556 Co\n0.258698 0.034472 0.772556 Co\n0.500000 0.000000 0.500000 Co\n0.741302 0.965528 0.227444 Co\n0.000000 0.000000 0.000000 Co\n0.279822 0.282373 0.435037 O\n0.279822 0.217627 0.935037 O\n0.720178 0.782374 0.064964 O\n0.720178 0.717627 0.564964 O\n0.527866 0.201236 0.676285 F\n0.472133 0.798764 0.323715 F\n0.232760 0.804006 0.585821 F\n0.976992 0.796401 0.825846 F\n0.472133 0.701237 0.823715 F\n0.232760 0.695995 0.085821 F\n0.976992 0.703600 0.325846 F\n0.767239 0.304006 0.914180 F\n0.023007 0.296400 0.674154 F\n0.527866 0.298764 0.176285 F\n0.023007 0.203600 0.174154 F\n0.767239 0.195994 0.414180 F\n",
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{
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"structure_string": "Mg6 P4 O16\n1.0\n0.000000 5.918580 0.031073\n4.765563 0.000000 0.000000\n0.000000 -0.112217 -10.248971\nMg P O\n6 4 16\ndirect\n0.761567 0.513361 0.223156 Mg\n0.238433 0.013361 0.276844 Mg\n0.761567 0.986638 0.723156 Mg\n0.500000 0.000000 0.000000 Mg\n0.238432 0.486638 0.776844 Mg\n0.500000 0.500000 0.500000 Mg\n0.254703 0.575579 0.096414 P\n0.745297 0.075580 0.403587 P\n0.254703 0.924420 0.596414 P\n0.745297 0.424420 0.903587 P\n0.744292 0.188302 0.545222 O\n0.467482 0.769189 0.661455 O\n0.467482 0.730810 0.161455 O\n0.274092 0.245375 0.603587 O\n0.532517 0.269190 0.838546 O\n0.942593 0.192153 0.323664 O\n0.744292 0.311698 0.045222 O\n0.274092 0.254624 0.103587 O\n0.057407 0.692153 0.176336 O\n0.057406 0.807846 0.676336 O\n0.532518 0.230810 0.338546 O\n0.725907 0.754624 0.396413 O\n0.255708 0.688302 0.954778 O\n0.725907 0.745375 0.896413 O\n0.942593 0.307846 0.823664 O\n0.255708 0.811698 0.454778 O\n",
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},
{
"id": "jvasp-43312",
"created_at": "2022-09-04T14:37:28.685748Z",
"updated_at": "2022-09-04T14:37:28.685779Z",
"structure_string": "Na12 V4 O12\n1.0\n0.000000 6.053579 0.029461\n10.628820 0.000000 0.000000\n0.000000 -0.162715 -6.034265\nNa V O\n12 4 12\ndirect\n0.914930 0.221214 0.967798 Na\n0.851024 0.993687 0.653443 Na\n0.985758 0.711700 0.481763 Na\n0.414930 0.278786 0.967798 Na\n0.514243 0.211700 0.518238 Na\n0.351024 0.506312 0.653443 Na\n0.648977 0.493687 0.346558 Na\n0.485758 0.788300 0.481763 Na\n0.585071 0.721214 0.032203 Na\n0.014243 0.288300 0.518238 Na\n0.148976 0.006312 0.346558 Na\n0.085071 0.778786 0.032203 Na\n0.166243 0.496198 0.171086 V\n0.666243 0.003802 0.171086 V\n0.333758 0.996198 0.828915 V\n0.833758 0.503802 0.828915 V\n0.612235 0.084458 0.890940 O\n0.689688 0.632059 0.685880 O\n0.681941 0.369361 0.723534 O\n0.818061 0.869361 0.276467 O\n0.810314 0.132059 0.314121 O\n0.887766 0.584458 0.109061 O\n0.112235 0.415542 0.890940 O\n0.189687 0.867941 0.685880 O\n0.181940 0.130639 0.723534 O\n0.318060 0.630639 0.276467 O\n0.310313 0.367941 0.314121 O\n0.387766 0.915542 0.109061 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.8728862832597932,
"density_atomic": 0.07212625498573595,
"volume": 388.208149799784,
"volume_molar": 8.349443293833804,
"formula_full": "Na12 V4 O12",
"formula_reduced": "Na3VO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.2708788142857146,
"spacegroup": 14
}
]
}