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{
"id": "jvasp-60626",
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"structure_string": "P8 O20\n1.0\n4.937585 -0.000000 0.000000\n0.000000 7.195652 0.000000\n0.000000 0.000000 9.217406\nP O\n8 20\ndirect\n0.250000 0.705645 0.241339 P\n0.749999 0.294355 0.758662 P\n0.749999 0.205645 0.258662 P\n0.250000 0.794355 0.741339 P\n0.250000 0.342408 0.404641 P\n0.749999 0.657592 0.595359 P\n0.749999 0.842408 0.095359 P\n0.250000 0.157592 0.904641 P\n0.250000 0.090416 0.054562 O\n0.998681 0.712978 0.133620 O\n0.498682 0.287022 0.866381 O\n0.501317 0.712978 0.133620 O\n0.501317 0.787021 0.633620 O\n0.001318 0.287022 0.866381 O\n0.749999 0.909584 0.945438 O\n0.001318 0.212978 0.366380 O\n0.749999 0.590415 0.445438 O\n0.749999 0.161368 0.640165 O\n0.250000 0.661367 0.859836 O\n0.749999 0.338632 0.140165 O\n0.998681 0.787021 0.633620 O\n0.250000 0.838632 0.359836 O\n0.250000 0.010424 0.776867 O\n0.749999 -0.010424 0.223134 O\n0.749999 0.510424 0.723134 O\n0.250000 0.489576 0.276867 O\n0.250000 0.409584 0.554562 O\n0.498682 0.212978 0.366380 O\n",
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{
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{
"id": "jvasp-42253",
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"updated_at": "2022-09-04T14:36:07.733619Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n2.929507 -5.074054 -0.000000\n2.929507 5.074054 -0.000000\n-0.000000 -0.000000 10.205234\nLi V Te O\n4 6 2 16\ndirect\n0.666667 0.333334 0.898842 Li\n0.000000 0.000000 0.990321 Li\n0.000000 0.000000 0.490321 Li\n0.333334 0.666667 0.398842 Li\n0.176856 0.353714 0.719171 V\n0.646288 0.823143 0.719171 V\n0.176858 0.823144 0.719171 V\n0.823143 0.646288 0.219171 V\n0.823144 0.176858 0.219171 V\n0.353714 0.176856 0.219171 V\n0.666667 0.333334 0.505400 Te\n0.333334 0.666667 0.005400 Te\n0.681807 0.840905 0.102140 O\n0.159100 0.318195 0.102140 O\n0.333334 0.666667 0.602296 O\n0.490373 0.980749 0.828876 O\n0.490377 0.509628 0.828876 O\n0.318195 0.159100 0.602140 O\n0.509628 0.490377 0.328876 O\n0.980749 0.490373 0.328876 O\n0.840905 0.681807 0.602140 O\n0.000000 0.000000 0.806452 O\n0.000000 0.000000 0.306452 O\n0.666667 0.333334 0.102296 O\n0.019252 0.509624 0.828876 O\n0.840901 0.159097 0.602140 O\n0.509624 0.019252 0.328876 O\n0.159097 0.840901 0.102140 O\n",
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{
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"created_at": "2022-09-04T14:36:07.395751Z",
"updated_at": "2022-09-04T14:36:07.395778Z",
"structure_string": "Mn8 Si4 Se16\n1.0\n6.273149 0.000000 0.000000\n-0.000000 7.757659 0.000000\n0.000000 0.000000 13.286194\nMn Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.492442 0.750000 0.767102 Mn\n0.992442 0.250000 0.732897 Mn\n0.507558 0.250000 0.232898 Mn\n0.007558 0.750000 0.267102 Mn\n0.593230 0.750000 0.088459 Si\n0.406770 0.250000 0.911541 Si\n0.093230 0.250000 0.411541 Si\n0.906770 0.750000 0.588459 Si\n0.747616 0.982850 0.668336 Se\n0.752385 0.982850 0.168336 Se\n0.252385 0.017151 0.331664 Se\n0.752385 0.517151 0.168336 Se\n0.252385 0.482850 0.331664 Se\n0.247616 0.017151 0.831664 Se\n0.744202 0.750000 0.928981 Se\n0.770687 0.250000 0.908357 Se\n0.255798 0.250000 0.071018 Se\n0.755798 0.750000 0.428981 Se\n0.229314 0.750000 0.091642 Se\n0.729314 0.250000 0.408357 Se\n0.747616 0.517151 0.668336 Se\n0.270687 0.750000 0.591642 Se\n0.244202 0.250000 0.571018 Se\n0.247616 0.482850 0.831664 Se\n",
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{
"id": "jvasp-88869",
"created_at": "2022-09-04T14:36:03.909562Z",
"updated_at": "2022-09-04T14:36:03.909571Z",
"structure_string": "Zn8 B3 H3 O14\n1.0\n6.864912 -0.056522 3.198423\n2.015522 6.562613 3.198423\n-0.077150 -0.056522 7.573042\nZn B H O\n8 3 3 14\ndirect\n0.407402 0.407403 0.407402 Zn\n0.516879 0.770383 0.956573 Zn\n0.770382 0.956574 0.516879 Zn\n0.483121 0.043427 0.229617 Zn\n0.956573 0.516880 0.770382 Zn\n0.229617 0.483121 0.043426 Zn\n0.592597 0.592598 0.592597 Zn\n0.043426 0.229617 0.483121 Zn\n0.797528 0.500000 0.202471 B\n0.202471 0.797529 0.500000 B\n0.500000 0.202472 0.797528 B\n0.862836 0.000000 0.137163 H\n0.137164 0.862836 -0.000000 H\n-0.000000 0.137164 0.862836 H\n0.610299 0.541646 0.181948 O\n0.745003 0.000000 0.254996 O\n0.704299 0.704300 0.704299 O\n-0.000000 0.254997 0.745003 O\n0.458353 0.389701 0.818051 O\n0.389700 0.818051 0.458353 O\n0.032741 0.967259 0.500000 O\n0.541646 0.181949 0.610299 O\n0.254996 0.745003 -0.000000 O\n0.181948 0.610300 0.541646 O\n0.818051 0.458354 0.389700 O\n0.967259 0.500000 0.032741 O\n0.295700 0.295700 0.295700 O\n0.500000 0.032742 0.967258 O\n",
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{
"id": "jvasp-43340",
"created_at": "2022-09-04T14:35:55.955755Z",
"updated_at": "2022-09-04T14:35:55.955781Z",
"structure_string": "Li4 Fe3 Ni2 Sn3 O16\n1.0\n5.969548 0.009510 -0.053372\n2.983538 5.170483 -0.053248\n0.076313 0.043646 9.493698\nLi Fe Ni Sn O\n4 3 2 3 16\ndirect\n0.679044 0.679078 0.886253 Li\n0.967903 0.967902 0.990727 Li\n0.980243 0.980244 0.502718 Li\n0.341736 0.341766 0.397935 Li\n0.830515 0.830536 0.215629 Fe\n0.177571 0.660502 0.713497 Fe\n0.660478 0.177595 0.713495 Fe\n0.667786 0.667809 0.494271 Ni\n0.335504 0.335527 0.984972 Ni\n0.170432 0.170463 0.713524 Sn\n0.337851 0.833903 0.213171 Sn\n0.833879 0.337870 0.213168 Sn\n0.155212 0.155234 0.084191 O\n0.145180 0.672054 0.104547 O\n0.344932 0.344956 0.604560 O\n0.501898 0.048377 0.838308 O\n0.048350 0.501925 0.838308 O\n0.837250 0.837268 0.616924 O\n0.968565 0.535309 0.339087 O\n0.520675 0.520695 0.348627 O\n0.824294 0.316775 0.599192 O\n0.991398 0.991423 0.809090 O\n0.989722 0.989744 0.319124 O\n0.677434 0.677457 0.096636 O\n0.487766 0.487792 0.827062 O\n0.316754 0.824318 0.599196 O\n0.535285 0.968592 0.339086 O\n0.672041 0.145193 0.104542 O\n",
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{
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"structure_string": "Si12 N16\n1.0\n7.490871 0.000000 0.000000\n-3.745436 6.487285 -0.000000\n0.000000 -0.000000 6.204410\nSi N\n12 16\ndirect\n0.092089 0.496056 0.751526 Si\n0.066224 0.830319 0.029340 Si\n0.933774 0.764094 0.529340 Si\n0.496056 0.092090 0.251526 Si\n0.403966 0.907909 0.751526 Si\n0.596033 0.503943 0.251526 Si\n0.830320 0.066225 0.529340 Si\n0.764094 0.933774 0.029340 Si\n0.235905 0.169680 0.529340 Si\n0.503943 0.596033 0.751526 Si\n0.907910 0.403966 0.251526 Si\n0.169680 0.235905 0.029340 Si\n0.314804 0.339656 0.765573 N\n0.975148 0.660343 0.265573 N\n0.962023 0.341196 0.516277 N\n0.660343 0.975148 0.765573 N\n0.379173 0.037977 0.516277 N\n0.000000 0.000000 0.179264 N\n0.037976 0.379173 0.016277 N\n0.339656 0.314804 0.265573 N\n0.685195 0.024852 0.265573 N\n0.341195 0.962022 0.016277 N\n0.024851 0.685195 0.765573 N\n0.658803 0.620827 0.516277 N\n0.000000 0.000000 0.882587 N\n0.620826 0.658803 0.016277 N\n0.000000 0.000000 0.382587 N\n0.000000 0.000000 0.679264 N\n",
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{
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"created_at": "2022-09-04T14:36:06.981690Z",
"updated_at": "2022-09-04T14:36:06.981714Z",
"structure_string": "Pr2 Co18 Si8\n1.0\n6.756101 -0.000000 -3.786674\n-2.122363 6.414084 -3.786674\n0.000141 0.000196 7.920633\nPr Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.500000 Pr\n0.750000 0.750000 0.500001 Pr\n0.809205 0.050450 0.359655 Co\n0.199893 0.070819 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.309205 0.809205 0.359655 Co\n0.550449 0.309205 0.359655 Co\n0.800107 0.929180 0.000001 Co\n0.429181 0.300107 0.000000 Co\n0.570819 0.699892 0.000000 Co\n0.300107 0.570819 0.000000 Co\n0.699893 0.429180 0.000000 Co\n0.070820 0.800107 0.000000 Co\n0.929181 0.199893 0.000000 Co\n0.050449 0.550449 0.359655 Co\n0.690795 0.190795 0.640346 Co\n0.949551 0.449551 0.640346 Co\n0.449551 0.690795 0.640346 Co\n0.190795 0.949551 0.640346 Co\n0.047507 0.209431 0.756938 Si\n0.209431 0.709431 0.756938 Si\n0.452493 0.952493 0.243063 Si\n0.290569 0.452493 0.243063 Si\n0.952493 0.790569 0.243063 Si\n0.709431 0.547507 0.756938 Si\n0.547507 0.047507 0.756938 Si\n0.790569 0.290569 0.243063 Si\n",
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{
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"created_at": "2022-09-04T14:36:07.104924Z",
"updated_at": "2022-09-04T14:36:07.104948Z",
"structure_string": "K4 Ba4 P4 S16\n1.0\n6.695719 -0.000000 0.000000\n0.000000 9.907851 0.000000\n0.000000 0.000000 11.697611\nK Ba P S\n4 4 4 16\ndirect\n0.250000 0.333820 0.108642 K\n0.750000 0.666180 0.891358 K\n0.750000 0.833820 0.391358 K\n0.250000 0.166180 0.608642 K\n0.250000 0.887723 0.144696 Ba\n0.750000 0.387723 0.355304 Ba\n0.250000 0.612276 0.644696 Ba\n0.750000 0.112277 0.855304 Ba\n0.750000 0.103033 0.182133 P\n0.250000 0.603033 0.317867 P\n0.750000 0.396967 0.682133 P\n0.250000 0.896967 0.817867 P\n0.250000 0.427423 0.414805 S\n0.498792 0.607990 0.215301 S\n0.998792 0.392010 0.784699 S\n0.501208 0.107990 0.284699 S\n0.501208 0.392010 0.784699 S\n0.250000 0.072577 0.914805 S\n0.001208 0.607990 0.215301 S\n0.998792 0.107990 0.284699 S\n0.250000 0.722932 0.915580 S\n0.750000 0.277068 0.084420 S\n0.001208 0.892010 0.715301 S\n0.250000 0.777068 0.415580 S\n0.750000 0.572577 0.585195 S\n0.750000 0.927423 0.085195 S\n0.498792 0.892010 0.715301 S\n0.750000 0.222932 0.584420 S\n",
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{
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"created_at": "2022-09-04T14:36:04.061798Z",
"updated_at": "2022-09-04T14:36:04.061834Z",
"structure_string": "Sr8 Ir4 O16\n1.0\n5.385686 0.000000 -1.122470\n-0.233942 5.380603 -1.122470\n0.037553 0.039221 13.661854\nSr Ir O\n8 4 16\ndirect\n0.199996 0.949996 0.899993 Sr\n0.449997 0.699996 0.399993 Sr\n0.300004 0.550003 0.100007 Sr\n0.050004 0.800003 0.600007 Sr\n0.949997 0.199996 0.399993 Sr\n0.699997 0.449996 0.899993 Sr\n0.550004 0.300003 0.600007 Sr\n0.800004 0.050004 0.100007 Sr\n0.625000 0.874999 0.750000 Ir\n0.875001 0.625000 0.250000 Ir\n0.125000 0.375000 0.750000 Ir\n0.375000 0.125000 0.250000 Ir\n0.064747 0.935253 0.250000 O\n0.814747 0.564747 0.750000 O\n0.954953 0.704952 0.409904 O\n0.314747 0.685253 0.750000 O\n0.564748 0.814747 0.250000 O\n0.185253 0.435253 0.250000 O\n0.935253 0.064747 0.750000 O\n0.704953 0.954952 0.909903 O\n0.454952 0.204952 0.409904 O\n0.795048 0.545047 0.090096 O\n0.045048 0.295047 0.590096 O\n0.295048 0.045048 0.090096 O\n0.545048 0.795047 0.590096 O\n0.204952 0.454952 0.909903 O\n0.685253 0.314747 0.250000 O\n0.435253 0.185253 0.750000 O\n",
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{
"id": "jvasp-97000",
"created_at": "2022-09-04T14:36:07.082592Z",
"updated_at": "2022-09-04T14:36:07.082619Z",
"structure_string": "Sm4 Se6 O18\n1.0\n6.779462 -0.063310 -1.749393\n-3.859098 6.823978 -0.840974\n0.008520 0.102069 9.050921\nSm Se O\n4 6 18\ndirect\n0.022075 0.650605 0.319445 Sm\n0.977924 0.349395 0.680556 Sm\n0.464082 0.683226 0.129506 Sm\n0.535918 0.316775 0.870494 Sm\n0.647868 0.772184 0.516658 Se\n0.964919 0.775617 0.957211 Se\n0.624428 0.168311 0.256635 Se\n0.035081 0.224384 0.042790 Se\n0.375572 0.831690 0.743365 Se\n0.352132 0.227816 0.483343 Se\n0.239607 0.337607 0.948507 O\n0.137835 0.432722 0.186571 O\n0.872041 0.330592 0.409034 O\n0.652374 0.338946 0.144296 O\n0.181928 0.784080 0.103393 O\n0.285296 0.322750 0.635654 O\n0.852178 0.006590 0.599338 O\n0.862164 0.567278 0.813429 O\n0.434447 0.794734 0.384618 O\n0.760393 0.662394 0.051494 O\n0.347626 0.661055 0.855704 O\n0.818071 0.215921 0.896607 O\n0.147822 0.993411 0.400663 O\n0.565553 0.205266 0.615382 O\n0.700144 0.020750 0.162322 O\n0.299856 0.979250 0.837678 O\n0.127958 0.669408 0.590967 O\n0.714704 0.677251 0.364347 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Se",
"O"
],
"chemical_system": "O-Se-Sm",
"density": 5.416887289312931,
"density_atomic": 0.06700428795650483,
"volume": 417.883703475454,
"volume_molar": 8.987694584426018,
"formula_full": "Sm4 Se6 O18",
"formula_reduced": "Sm2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.4111949535714285,
"spacegroup": 2
},
{
"id": "jvasp-97840",
"created_at": "2022-09-04T14:35:55.338703Z",
"updated_at": "2022-09-04T14:35:55.338728Z",
"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n5.495596 0.002112 0.277354\n2.465290 4.911612 0.277354\n-0.018583 -0.011470 14.070090\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.873361 0.126640 0.250000 Ba\n0.126641 0.873359 0.750000 Ba\n0.259649 0.418955 0.088142 Na\n0.740353 0.581045 0.911856 Na\n0.581046 0.740349 0.411857 Na\n0.418955 0.259648 0.588142 Na\n0.232858 0.409603 0.371650 V\n0.409604 0.232856 0.871649 V\n0.590396 0.767143 0.128349 V\n0.767142 0.590396 0.628350 V\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.534981 0.201638 0.423054 O\n0.798362 0.465018 0.076945 O\n0.138903 0.757245 0.392266 O\n0.352743 0.277753 0.752321 O\n0.722247 0.647256 0.747680 O\n0.647257 0.722246 0.247680 O\n0.277753 0.352743 0.252320 O\n0.308786 0.989899 0.917277 O\n0.010100 0.691215 0.582723 O\n0.691215 0.010099 0.082723 O\n0.989902 0.308785 0.417277 O\n0.757247 0.138901 0.892265 O\n0.861100 0.242754 0.607734 O\n0.242754 0.861098 0.107733 O\n0.465019 0.798361 0.576944 O\n0.201638 0.534981 0.923055 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Ba",
"Na",
"V",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Na-O-V",
"density": 4.169273050907535,
"density_atomic": 0.07373371595366343,
"volume": 379.7448648539031,
"volume_molar": 8.16741796084779,
"formula_full": "Ba2 Na4 V4 Cu2 O16",
"formula_reduced": "BaNa2V2CuO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.117460772857143,
"spacegroup": 15
}
]
}