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{
"id": "jvasp-113136",
"created_at": "2022-09-04T14:38:46.884867Z",
"updated_at": "2022-09-04T14:38:46.884890Z",
"structure_string": "Dy1 Mg2 Ti3 S8\n1.0\n6.413138 0.008256 3.992142\n2.217959 6.017664 3.991164\n0.007779 0.006103 7.553837\nDy Mg Ti S\n1 2 3 8\ndirect\n0.499995 0.499997 0.499990 Dy\n0.871763 0.871750 0.871764 Mg\n0.128244 0.128253 0.128251 Mg\n0.500018 0.500013 0.999968 Ti\n0.999975 0.500009 0.500016 Ti\n0.500011 0.999975 0.500016 Ti\n0.740755 0.740760 0.740759 S\n0.245815 0.245837 0.728451 S\n0.245811 0.728448 0.245829 S\n0.728445 0.245808 0.245810 S\n0.754183 0.271549 0.754158 S\n0.271556 0.754185 0.754181 S\n0.259260 0.259250 0.259250 S\n0.754179 0.754157 0.271556 S\n",
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.839418 -0.003879 0.245291\n1.375358 6.140445 0.724476\n0.282582 -0.089544 13.247723\nLi Mn Co O\n8 2 4 14\ndirect\n0.139893 0.932223 0.787701 Li\n0.003621 0.504442 0.488885 Li\n0.863281 0.056602 0.217182 Li\n0.578126 0.207385 0.636662 Li\n0.435035 0.784976 0.345538 Li\n0.267552 0.380268 0.084105 Li\n0.712270 0.636064 0.938686 Li\n0.567439 0.713937 0.151216 Li\n0.002216 0.991673 0.003569 Mn\n0.858953 0.569776 0.712269 Mn\n0.286919 0.854957 0.571335 Co\n0.141265 0.433704 0.283903 Co\n0.714995 0.141476 0.428736 Co\n0.428362 0.287246 0.855864 Co\n0.869718 0.309710 0.950865 O\n0.559478 0.982407 0.898174 O\n0.422278 0.542094 0.613135 O\n0.272130 0.122564 0.333203 O\n-0.009321 0.263363 0.754984 O\n0.843866 0.835759 0.476450 O\n0.708459 0.390595 0.192394 O\n0.133887 0.701777 0.029988 O\n0.725393 0.876778 0.672717 O\n0.584127 0.446166 0.385926 O\n0.432106 0.042834 0.092846 O\n0.155996 0.159557 0.528847 O\n0.005466 0.735197 0.254162 O\n0.296502 0.596464 0.810661 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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},
{
"id": "jvasp-119632",
"created_at": "2022-09-04T14:38:36.412753Z",
"updated_at": "2022-09-04T14:38:36.412772Z",
"structure_string": "Zr4 Fe2 B4 Ru10\n1.0\n9.323383 -0.000000 0.000000\n0.000000 9.323383 0.000000\n-0.000000 -0.000000 3.045481\nZr Fe B Ru\n4 2 4 10\ndirect\n0.676586 0.176586 -0.000000 Zr\n0.323414 0.823413 -0.000000 Zr\n0.176586 0.323414 -0.000000 Zr\n0.823413 0.676586 -0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.623934 0.876066 -0.000000 B\n0.376066 0.123934 -0.000000 B\n0.123934 0.623934 -0.000000 B\n0.876066 0.376066 -0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.212880 0.070397 0.500000 Ru\n0.787119 0.929602 0.500000 Ru\n0.070397 0.787119 0.500000 Ru\n0.712880 0.429602 0.500000 Ru\n0.929602 0.212880 0.500000 Ru\n0.287119 0.570397 0.500000 Ru\n0.570397 0.712880 0.500000 Ru\n0.429602 0.287119 0.500000 Ru\n-0.000000 0.500000 0.500000 Ru\n",
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"density_atomic": 0.0755487096109548,
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"formula_full": "Zr4 Fe2 B4 Ru10",
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},
{
"id": "jvasp-119642",
"created_at": "2022-09-04T14:38:52.090522Z",
"updated_at": "2022-09-04T14:38:52.090550Z",
"structure_string": "Zr2 V2 Cu2 S8\n1.0\n6.265306 -0.011807 -3.511659\n-2.140657 5.858715 -3.560758\n0.028583 0.011807 7.182270\nZr V Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.382785 0.632786 0.750000 Cu\n0.617215 0.367215 0.250000 Cu\n0.244017 0.745146 0.001128 S\n0.244017 0.242890 0.498872 S\n0.224555 0.745855 0.478701 S\n0.767153 0.745855 0.021299 S\n0.755983 0.254855 -0.001128 S\n0.755983 0.757111 0.501128 S\n0.775445 0.254146 0.521299 S\n0.232846 0.254146 0.978701 S\n",
"nsites": 14,
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"density_atomic": 0.05295069452986878,
"volume": 264.396909696865,
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"formula_full": "Zr2 V2 Cu2 S8",
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},
{
"id": "jvasp-119712",
"created_at": "2022-09-04T14:38:36.861464Z",
"updated_at": "2022-09-04T14:38:36.861484Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n8.574641 -0.015232 4.878680\n6.405753 5.697762 1.913549\n0.001541 -0.004059 6.792228\nV Cd P O\n4 2 4 20\ndirect\n0.636170 0.626689 0.088414 V\n0.161586 0.601273 0.613830 V\n0.648727 0.088414 0.626689 V\n0.623311 0.613830 0.601273 V\n0.001208 0.998792 0.998793 Cd\n0.251208 0.248792 0.248792 Cd\n0.213786 0.202450 0.785900 P\n0.464100 0.452136 0.036215 P\n0.797864 0.785899 0.202451 P\n0.047549 0.036214 0.452136 P\n0.248305 0.558289 0.278937 O\n0.013515 0.688649 0.965155 O\n0.082464 0.888460 0.637688 O\n0.428252 0.407261 0.575811 O\n0.561350 0.236484 0.917320 O\n0.902785 0.062752 0.382954 O\n0.187248 0.347215 0.598492 O\n0.588674 0.575811 0.407262 O\n0.691710 0.001695 0.335532 O\n0.332681 0.965154 0.688650 O\n0.651508 0.382953 0.062752 O\n0.674189 0.661325 0.821748 O\n0.914468 0.278937 0.558290 O\n0.612312 0.858611 0.167537 O\n0.971063 0.335532 0.001695 O\n0.361540 0.167536 0.858611 O\n0.391389 0.637687 0.888460 O\n0.867046 0.598492 0.347215 O\n0.842738 0.821748 0.661326 O\n0.284845 0.917319 0.236485 O\n",
"nsites": 30,
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],
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"density_atomic": 0.09025203288150634,
"volume": 332.40248493225175,
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"formula_full": "V4 Cd2 P4 O20",
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"spacegroup": 43
},
{
"id": "jvasp-113192",
"created_at": "2022-09-04T14:38:46.877920Z",
"updated_at": "2022-09-04T14:38:46.877944Z",
"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n5.572066 -0.017523 8.482943\n2.523825 4.967750 8.482943\n-0.028658 -0.017523 10.149258\nBa Ce Mn O\n4 1 3 12\ndirect\n0.282652 0.282652 0.282652 Ba\n0.131081 0.131081 0.131080 Ba\n0.717348 0.717349 0.717347 Ba\n0.868920 0.868920 0.868918 Ba\n0.000000 0.000000 0.000000 Ce\n0.414049 0.414049 0.414048 Mn\n0.585952 0.585952 0.585950 Mn\n0.500000 0.500001 0.499999 Mn\n0.311238 0.776835 0.776833 O\n0.605807 0.605807 0.163399 O\n0.605807 0.163401 0.605806 O\n0.394193 0.394194 0.836599 O\n0.394194 0.836600 0.394192 O\n0.223166 0.223167 0.688762 O\n0.836600 0.394194 0.394192 O\n0.776834 0.311238 0.776833 O\n0.163401 0.605807 0.605806 O\n0.776835 0.776835 0.311236 O\n0.223167 0.688763 0.223165 O\n0.688763 0.223167 0.223165 O\n",
"nsites": 20,
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],
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"formula_full": "Ba4 Ce1 Mn3 O12",
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{
"id": "jvasp-111114",
"created_at": "2022-09-04T14:38:38.213565Z",
"updated_at": "2022-09-04T14:38:38.213582Z",
"structure_string": "Ag2 Bi1 Sb1 Se4\n1.0\n5.322373 0.020124 -4.813091\n-1.035718 5.220666 -4.813091\n-0.016460 -0.020124 7.175878\nAg Bi Sb Se\n2 1 1 4\ndirect\n0.499999 0.500000 -0.000000 Ag\n0.250000 0.750001 0.500001 Ag\n0.749999 0.250000 0.500000 Bi\n0.000000 0.000000 0.000000 Sb\n0.497068 0.997069 0.500001 Se\n0.247196 0.247196 -0.000000 Se\n0.002931 0.502932 0.500001 Se\n0.752803 0.752804 -0.000000 Se\n",
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},
{
"id": "jvasp-60091",
"created_at": "2022-09-04T14:38:36.738383Z",
"updated_at": "2022-09-04T14:38:36.738408Z",
"structure_string": "Ca12 Si12 Ag8 O48\n1.0\n10.131343 -0.000000 -3.581971\n-5.065671 8.774001 -3.581971\n0.000000 0.000000 10.745912\nCa Si Ag O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Ca\n0.250000 0.375000 0.125000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 -0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n-0.000000 -0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.983880 0.703068 0.106691 O\n0.877189 0.393310 0.096378 O\n0.780811 0.403622 0.796931 O\n0.780811 0.877189 0.983880 O\n0.403622 0.796931 0.780811 O\n0.393309 0.796931 0.516120 O\n0.796931 0.780811 0.403622 O\n0.719188 0.703068 0.096378 O\n0.703068 0.106690 0.983880 O\n0.622810 0.719188 0.516120 O\n0.096378 0.877189 0.393310 O\n0.719188 0.516120 0.622810 O\n0.393309 0.096378 0.877189 O\n0.106690 0.983880 0.703068 O\n0.622810 0.403622 0.106691 O\n0.516120 0.393310 0.796931 O\n0.877189 0.983880 0.780811 O\n0.403622 0.106690 0.622810 O\n0.796931 0.516120 0.393310 O\n0.983880 0.780811 0.877189 O\n0.096378 0.719188 0.703068 O\n0.516120 0.622810 0.719188 O\n0.280811 0.296931 0.903622 O\n0.203068 0.219188 0.596378 O\n0.377189 0.280811 0.483880 O\n0.280811 0.483880 0.377190 O\n0.016120 0.296931 0.893309 O\n0.122810 0.606690 0.903622 O\n0.219188 0.596378 0.203069 O\n0.219188 0.122810 0.016120 O\n0.596378 0.203068 0.219188 O\n0.606690 0.203068 0.483880 O\n0.703068 0.096378 0.719188 O\n0.893309 0.377189 0.596378 O\n0.296931 0.903622 0.280812 O\n0.903622 0.280811 0.296931 O\n0.016120 0.219188 0.122810 O\n0.203068 0.483880 0.606690 O\n0.596378 0.893309 0.377190 O\n0.122810 0.016120 0.219188 O\n0.483880 0.606690 0.203069 O\n0.377189 0.596378 0.893309 O\n0.893309 0.016120 0.296931 O\n0.606690 0.903622 0.122811 O\n0.106690 0.622810 0.403622 O\n0.903622 0.122810 0.606690 O\n0.296931 0.893309 0.016120 O\n0.483880 0.377189 0.280812 O\n",
"nsites": 80,
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],
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"formula_full": "Ca12 Si12 Ag8 O48",
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},
{
"id": "jvasp-117263",
"created_at": "2022-09-04T14:38:52.027095Z",
"updated_at": "2022-09-04T14:38:52.027123Z",
"structure_string": "Li6 Mo2 P4 O18\n1.0\n6.395873 0.019951 -3.129009\n-0.332518 7.061015 0.144094\n-0.019198 -0.007942 7.873272\nLi Mo P O\n6 2 4 18\ndirect\n0.953597 0.760559 0.821293 Li\n0.000963 0.494890 0.505890 Li\n0.446569 0.346192 0.745428 Li\n0.559061 0.660773 0.256461 Li\n0.156952 0.251857 0.177989 Li\n0.771420 -0.006802 0.000982 Li\n0.490324 0.003199 0.491733 Mo\n-0.002871 0.996319 0.505385 Mo\n0.386928 0.760406 0.811098 P\n0.104465 0.694431 0.249097 P\n0.615268 0.242434 0.189603 P\n0.874642 0.301668 0.750223 P\n0.452242 0.141096 0.257847 O\n0.898258 0.513753 0.747779 O\n0.989976 0.799767 0.065486 O\n0.317334 0.574377 0.704250 O\n0.631589 0.241045 0.635406 O\n0.517844 0.241164 0.977732 O\n0.531786 0.881704 0.736963 O\n0.807818 0.105492 0.255904 O\n0.107663 0.482069 0.254404 O\n0.504143 0.761086 0.022822 O\n0.345850 0.771207 0.345481 O\n0.951994 0.191863 0.933710 O\n0.690138 0.427470 0.297715 O\n0.002574 0.753430 0.384291 O\n-0.008726 0.233897 0.628935 O\n0.230468 0.086233 0.467856 O\n0.177715 0.876897 0.748922 O\n0.752175 0.911514 0.529292 O\n",
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"formula_full": "Li6 Mo2 P4 O18",
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{
"id": "jvasp-110708",
"created_at": "2022-09-04T14:38:36.869553Z",
"updated_at": "2022-09-04T14:38:36.869574Z",
"structure_string": "K1 Na2 Sb1 F6\n1.0\n5.679423 -0.000000 3.279017\n1.893141 5.354612 3.279017\n-0.000000 -0.000000 6.558033\nK Na Sb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 K\n0.749999 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n0.765239 0.234761 0.234762 F\n0.234761 0.234761 0.765239 F\n0.234761 0.765239 0.765239 F\n0.234761 0.765239 0.234762 F\n0.765239 0.234761 0.765239 F\n0.765238 0.765239 0.234762 F\n",
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},
{
"id": "jvasp-112130",
"created_at": "2022-09-04T14:38:42.961110Z",
"updated_at": "2022-09-04T14:38:42.961131Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.830465 0.155151 0.596362\n1.672586 4.403245 0.175033\n0.700668 -0.136503 14.872215\nZn H C O\n1 16 10 4\ndirect\n0.618993 0.100428 0.169278 Zn\n0.212743 0.865333 0.529066 H\n0.643550 0.355863 0.950651 H\n0.126590 0.219935 0.956499 H\n0.925404 0.347329 0.768510 H\n0.383662 0.259047 0.791483 H\n0.235160 0.359397 0.593978 H\n0.676197 0.290728 0.624710 H\n0.562470 0.392254 0.422320 H\n0.990616 0.338972 0.457714 H\n0.666291 0.827950 0.871826 H\n0.126789 0.742575 0.891626 H\n0.923031 0.839256 0.697429 H\n0.365571 0.771416 0.726648 H\n0.509167 0.913532 0.363248 H\n0.915179 0.878338 0.403711 H\n0.642604 0.808163 0.563395 H\n0.771125 0.587322 0.051035 C\n0.871242 0.434053 0.956550 C\n0.937549 0.634890 0.876907 C\n0.113984 0.453167 0.785087 C\n0.194961 0.653674 0.706724 C\n0.714518 0.515596 0.447850 C\n0.486189 0.684530 0.539605 C\n0.781298 0.741570 0.376693 C\n0.036862 0.607298 0.284869 C\n0.404156 0.475927 0.615273 C\n0.816375 0.420359 0.120587 O\n0.051882 0.788547 0.219632 O\n0.241026 0.316765 0.278552 O\n0.656115 0.882141 0.055945 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.7995763163765466,
"density_atomic": 0.12647024136409882,
"volume": 245.11695135263645,
"volume_molar": 4.761705753895642,
"formula_full": "Zn1 H16 C10 O4",
"formula_reduced": "ZnH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.538493045161291,
"spacegroup": 1
},
{
"id": "jvasp-112029",
"created_at": "2022-09-04T14:38:42.970262Z",
"updated_at": "2022-09-04T14:38:42.970287Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.462663 -0.075018 -0.045871\n-1.221714 4.313145 -0.197644\n0.104626 -0.036652 7.278432\nZn H C O\n1 4 4 4\ndirect\n0.359657 0.851040 0.271778 Zn\n0.574878 0.046915 0.678443 H\n0.061855 0.089304 0.754097 H\n0.657626 0.612714 0.789429 H\n0.144582 0.655072 0.865098 H\n0.029154 0.328950 0.515275 C\n0.868365 0.221471 0.701630 C\n0.851082 0.480528 0.841904 C\n0.690255 0.373068 0.028258 C\n0.958842 0.123867 0.379346 O\n0.234642 0.612132 0.502852 O\n0.760556 0.578163 0.164181 O\n0.484730 0.089891 0.040682 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.7895329386655416,
"density_atomic": 0.12033562063542798,
"volume": 108.03118753494569,
"volume_molar": 5.004453983118464,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.957011876923077,
"spacegroup": 2
}
]
}