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"results": [
{
"id": "jvasp-55825",
"created_at": "2022-09-04T14:38:03.297166Z",
"updated_at": "2022-09-04T14:38:03.297186Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n0.000000 4.958226 0.021139\n6.398555 0.000000 0.000000\n0.000000 -0.540810 -8.566765\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.771835 0.007120 0.211046 Li\n0.228166 0.992879 0.788954 Li\n0.228166 0.507120 0.788954 Li\n0.771835 0.492879 0.211046 Li\n0.788953 0.749999 0.654111 Ti\n0.211047 0.250000 0.345889 Ti\n0.718756 0.250000 0.584470 P\n0.281245 0.749999 0.415530 P\n0.728786 0.749999 0.944653 C\n0.271214 0.250000 0.055348 C\n0.302622 0.250000 0.910444 O\n0.697378 0.749999 0.089556 O\n0.404864 0.250000 0.566282 O\n0.824315 0.056536 0.676726 O\n0.824315 0.443463 0.676726 O\n0.825364 0.250000 0.418619 O\n0.966481 0.749999 0.886217 O\n0.175686 0.556536 0.323274 O\n0.175686 0.943463 0.323274 O\n0.476804 0.250000 0.161873 O\n0.595137 0.749999 0.433718 O\n0.523197 0.749999 0.838128 O\n0.174637 0.749999 0.581381 O\n0.033519 0.250000 0.113783 O\n",
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"formula_full": "Li4 Ti2 P2 C2 O14",
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{
"id": "jvasp-59548",
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"updated_at": "2022-09-04T14:37:47.573149Z",
"structure_string": "Nd6 F18\n1.0\n3.522688 -6.101473 -0.000000\n3.522688 6.101473 -0.000000\n0.000000 0.000000 7.246470\nNd F\n6 18\ndirect\n0.674468 1.000000 0.753157 Nd\n0.674468 0.674468 0.253157 Nd\n0.000000 0.325532 0.253157 Nd\n1.000000 0.674468 0.753157 Nd\n0.325533 0.325533 0.753157 Nd\n0.325532 0.000000 0.253157 Nd\n0.000000 0.276294 0.584505 F\n1.000001 0.723707 0.084505 F\n0.276294 0.276294 0.084505 F\n0.276294 0.000000 0.584505 F\n0.666667 0.333333 0.205776 F\n0.333333 0.666667 0.705776 F\n0.666667 0.333333 0.705776 F\n0.333333 0.666667 0.205776 F\n0.378971 1.000000 0.922637 F\n0.000000 0.000000 0.327553 F\n0.723707 0.723707 0.584505 F\n0.378970 0.378970 0.422637 F\n0.000000 0.621030 0.422637 F\n1.000000 0.378971 0.922637 F\n0.621030 0.621030 0.922637 F\n0.621030 0.000000 0.422637 F\n0.000000 0.000000 0.827553 F\n0.723707 1.000001 0.084505 F\n",
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"elements": [
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{
"id": "jvasp-57081",
"created_at": "2022-09-04T14:37:49.396716Z",
"updated_at": "2022-09-04T14:37:49.396741Z",
"structure_string": "Si8 O16\n1.0\n5.625475 -0.000000 -1.387830\n-0.342384 5.615046 -1.387830\n0.001064 0.001131 12.099472\nSi O\n8 16\ndirect\n0.433119 0.310080 0.122928 Si\n0.316882 0.437152 0.377072 Si\n0.562849 0.683119 0.622928 Si\n0.689921 0.566882 0.877072 Si\n0.060192 0.939921 0.377072 Si\n0.689809 0.812849 0.122928 Si\n0.060080 0.939809 0.622928 Si\n0.187152 0.310192 0.877072 Si\n0.775958 0.775957 0.000000 O\n0.192762 0.692762 0.385522 O\n0.814672 0.814672 0.629343 O\n0.935329 0.435329 0.870657 O\n0.525957 0.474044 0.500000 O\n0.442761 0.442761 0.885522 O\n0.185329 0.185329 0.370657 O\n0.142246 0.125000 0.750000 O\n0.224044 0.224044 0.000000 O\n0.557240 0.557239 0.114478 O\n0.307239 0.807239 0.614478 O\n0.875001 0.857755 0.250000 O\n0.974044 0.025956 0.500000 O\n0.564672 0.064671 0.129343 O\n0.375000 0.392246 0.250000 O\n0.607755 0.625000 0.750000 O\n",
"nsites": 24,
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"elements": [
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"density": 2.0883394284626657,
"density_atomic": 0.06279314561643998,
"volume": 382.2073215856942,
"volume_molar": 9.59044287538182,
"formula_full": "Si8 O16",
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},
{
"id": "jvasp-5446",
"created_at": "2022-09-04T14:38:03.665880Z",
"updated_at": "2022-09-04T14:38:03.665907Z",
"structure_string": "Sb2 S16 Cl6\n1.0\n8.067086 -0.153858 0.024194\n-3.052966 7.976211 0.175391\n-3.261653 -2.143705 9.827920\nSb S Cl\n2 16 6\ndirect\n0.811920 0.076941 0.845582 Sb\n0.188080 0.923058 0.154417 Sb\n0.161734 0.236182 0.649668 S\n0.838266 0.763817 0.350332 S\n0.348226 0.490025 0.740962 S\n0.651774 0.509974 0.259038 S\n0.288951 0.549401 0.909669 S\n0.711049 0.450598 0.090331 S\n0.885477 0.319471 0.140594 S\n0.114523 0.680528 0.859406 S\n0.936526 0.235562 0.490840 S\n0.291449 0.802779 0.443634 S\n0.708551 0.197220 0.556366 S\n0.299312 0.568976 0.389480 S\n0.700688 0.431023 0.610520 S\n0.166711 0.493591 0.182267 S\n0.833289 0.506408 0.817733 S\n0.063474 0.764437 0.509160 S\n0.756280 0.846627 0.670866 Cl\n0.484023 0.038892 0.792723 Cl\n0.515977 0.961107 0.207277 Cl\n0.772770 0.880086 0.006740 Cl\n0.227230 0.119913 -0.006740 Cl\n0.243720 0.153372 0.329133 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.5480543263995,
"density_atomic": 0.0379946520763065,
"volume": 631.6678450377606,
"volume_molar": 15.849969484930257,
"formula_full": "Sb2 S16 Cl6",
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"spacegroup": 2
},
{
"id": "jvasp-25002",
"created_at": "2022-09-04T14:37:49.136555Z",
"updated_at": "2022-09-04T14:37:49.136567Z",
"structure_string": "Dy4 Se4 Cl4 O12\n1.0\n6.965149 0.000000 0.000000\n-0.000000 7.124381 0.000000\n0.000000 0.000000 8.871151\nDy Se Cl O\n4 4 4 12\ndirect\n0.750000 0.395641 0.039319 Dy\n0.750000 0.895641 0.460681 Dy\n0.250000 0.604358 0.960681 Dy\n0.250000 0.104359 0.539319 Dy\n0.750000 0.300334 0.632176 Se\n0.250000 0.699666 0.367824 Se\n0.750000 0.800334 0.867824 Se\n0.250000 0.199666 0.132176 Se\n0.250000 0.949828 0.820321 Cl\n0.750000 0.550172 0.320321 Cl\n0.250000 0.449828 0.679679 Cl\n0.750000 0.050172 0.179679 Cl\n0.750000 0.249438 0.819208 O\n0.927742 0.647731 0.935055 O\n0.572258 0.647731 0.935055 O\n0.750000 0.749438 0.680792 O\n0.072258 0.352269 0.064945 O\n0.072258 0.852269 0.435055 O\n0.250000 0.750562 0.180792 O\n0.927742 0.147731 0.564945 O\n0.250000 0.250562 0.319208 O\n0.427742 0.352269 0.064945 O\n0.572258 0.147731 0.564945 O\n0.427742 0.852269 0.435055 O\n",
"nsites": 24,
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],
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"density": 4.902484747401869,
"density_atomic": 0.054519733206137136,
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"formula_full": "Dy4 Se4 Cl4 O12",
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},
{
"id": "jvasp-45883",
"created_at": "2022-09-04T14:38:02.382327Z",
"updated_at": "2022-09-04T14:38:02.382337Z",
"structure_string": "Li4 Ni2 P4 O14\n1.0\n5.103803 -0.008670 0.028779\n0.548839 6.094091 -0.079011\n0.477686 2.770164 8.092195\nLi Ni P O\n4 2 4 14\ndirect\n0.796772 0.208527 0.460075 Li\n0.700400 0.058192 0.842220 Li\n0.299601 0.941807 0.157781 Li\n0.203228 0.791472 0.539926 Li\n0.755492 0.564819 0.732695 Ni\n0.244509 0.435180 0.267306 Ni\n0.789259 0.210185 0.125886 P\n0.715235 0.741291 0.351543 P\n0.284765 0.258708 0.648458 P\n0.210742 0.789813 0.874115 P\n0.270954 0.704669 0.055918 O\n0.205773 0.155147 0.517673 O\n0.255753 0.066204 0.832693 O\n0.418318 0.703544 0.362521 O\n0.403014 0.711713 0.757465 O\n0.596987 0.288286 0.242536 O\n0.894179 0.536695 0.341666 O\n0.744248 0.933795 0.167308 O\n0.794227 0.844851 0.482328 O\n0.729047 0.295330 0.944082 O\n0.105822 0.463303 0.658335 O\n0.921891 0.787127 0.833498 O\n0.581683 0.296455 0.637479 O\n0.078110 0.212872 0.166503 O\n",
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],
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},
{
"id": "jvasp-37692",
"created_at": "2022-09-04T14:38:03.768095Z",
"updated_at": "2022-09-04T14:38:03.768104Z",
"structure_string": "Yb4 B16 Ru4\n1.0\n3.542719 0.000000 0.000000\n0.000000 5.927551 0.000000\n0.000000 -0.000000 11.478155\nYb B Ru\n4 16 4\ndirect\n0.000000 0.129530 0.150362 Yb\n0.000000 0.870470 0.849639 Yb\n0.000000 0.629530 0.349639 Yb\n0.000000 0.370470 0.650362 Yb\n0.500000 0.112759 0.547199 B\n0.500000 0.887241 0.452801 B\n0.500000 0.612759 0.952801 B\n0.500000 0.387241 0.047199 B\n0.500000 0.135300 0.969174 B\n0.500000 0.864700 0.030827 B\n0.500000 0.635300 0.530827 B\n0.500000 0.364700 0.469174 B\n0.500000 0.213226 0.814909 B\n0.500000 0.786774 0.185091 B\n0.500000 0.713226 0.685091 B\n0.500000 0.286774 0.314909 B\n0.500000 0.024424 0.692160 B\n0.500000 0.975575 0.307840 B\n0.500000 0.524424 0.807841 B\n0.500000 0.475575 0.192160 B\n0.000000 0.135459 0.412253 Ru\n0.000000 0.864541 0.587748 Ru\n0.000000 0.635459 0.087747 Ru\n0.000000 0.364541 0.912253 Ru\n",
"nsites": 24,
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{
"id": "jvasp-55936",
"created_at": "2022-09-04T14:38:03.129343Z",
"updated_at": "2022-09-04T14:38:03.129366Z",
"structure_string": "As8 O16\n1.0\n5.343042 -0.000000 0.000000\n-0.000000 7.304757 0.000000\n0.000000 0.000000 8.544340\nAs O\n8 16\ndirect\n0.250000 0.700410 0.768608 As\n0.750000 0.299590 0.231392 As\n0.750000 0.200410 0.731392 As\n0.250000 0.799590 0.268608 As\n0.250000 0.328393 0.569629 As\n0.750000 0.671608 0.430371 As\n0.750000 0.828393 0.930371 As\n0.250000 0.171608 0.069629 As\n0.505230 0.320822 0.080593 O\n0.005231 0.679178 0.919407 O\n0.505230 0.179178 0.580593 O\n0.005231 0.820823 0.419407 O\n0.494769 0.679178 0.919407 O\n0.994769 0.320822 0.080593 O\n0.250000 0.054449 0.249305 O\n0.250000 0.054151 0.902684 O\n0.750000 0.554449 0.250695 O\n0.250000 0.445551 0.749305 O\n0.994769 0.179178 0.580593 O\n0.750000 0.945849 0.097317 O\n0.750000 0.554151 0.597317 O\n0.250000 0.445849 0.402683 O\n0.750000 0.945551 0.750695 O\n0.494769 0.820823 0.419407 O\n",
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"elements": [
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],
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},
{
"id": "jvasp-12088",
"created_at": "2022-09-04T14:38:02.189794Z",
"updated_at": "2022-09-04T14:38:02.189805Z",
"structure_string": "Si12 P12\n1.0\n3.552551 0.000000 0.000000\n-1.776276 10.378144 0.000000\n0.000000 0.000000 13.750400\nSi P\n12 12\ndirect\n0.171065 0.342130 0.737479 Si\n0.798380 0.596761 0.665154 Si\n0.204577 0.409157 0.336868 Si\n0.795421 0.590842 0.836868 Si\n0.566971 0.133944 0.352011 Si\n0.433027 0.866056 0.852011 Si\n0.201619 0.403238 0.165154 Si\n0.436059 0.872122 0.680123 Si\n0.939535 0.879073 0.279847 Si\n0.060463 0.120927 0.779847 Si\n0.828934 0.657869 0.237479 Si\n0.563939 0.127878 0.180123 Si\n0.310025 0.620052 0.134842 P\n0.689974 0.379948 0.634842 P\n0.458627 0.917256 0.382520 P\n0.541371 0.082743 0.882520 P\n0.655118 0.310236 0.086784 P\n0.768529 0.537059 0.379833 P\n0.231469 0.462941 0.879833 P\n-0.000157 -0.000313 0.137105 P\n0.000157 0.000313 0.637105 P\n0.886527 0.773057 0.930393 P\n0.344880 0.689764 0.586784 P\n0.113471 0.226942 0.430393 P\n",
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"elements": [
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"volume": 506.96192792781824,
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"spacegroup": 36
},
{
"id": "jvasp-42166",
"created_at": "2022-09-04T14:37:55.321995Z",
"updated_at": "2022-09-04T14:37:55.322025Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
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],
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},
{
"id": "jvasp-40687",
"created_at": "2022-09-04T14:38:03.431256Z",
"updated_at": "2022-09-04T14:38:03.431280Z",
"structure_string": "Cr2 Co6 O16\n1.0\n5.608718 0.000082 -0.000107\n-2.804288 4.857206 0.000203\n0.000205 -0.000375 8.547177\nCr Co O\n2 6 16\ndirect\n0.333386 0.666698 0.500174 Cr\n0.666609 0.333311 0.000174 Cr\n0.168088 0.831823 0.210811 Co\n0.168086 0.336277 0.210807 Co\n0.663627 0.831823 0.210797 Co\n0.336372 0.168197 0.710797 Co\n0.831912 0.663734 0.710812 Co\n0.831915 0.168193 0.710807 Co\n0.827797 0.655688 0.097885 O\n0.666741 0.333378 0.599549 O\n0.522317 0.044555 0.838479 O\n0.522315 0.477782 0.838485 O\n0.655781 0.827900 0.597856 O\n0.344221 0.172118 0.097857 O\n0.477686 0.522240 0.338478 O\n-0.000074 -0.000025 0.316624 O\n0.172204 0.344331 0.597883 O\n0.000075 0.000049 0.816625 O\n0.955499 0.477760 0.838506 O\n0.333257 0.666634 0.099549 O\n0.044500 0.522263 0.338506 O\n0.172203 0.827893 0.597886 O\n0.477684 0.955465 0.338485 O\n0.827798 0.172125 0.097883 O\n",
"nsites": 24,
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],
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"volume": 232.8501337919726,
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"spacegroup": 186
},
{
"id": "jvasp-55265",
"created_at": "2022-09-04T14:37:55.780886Z",
"updated_at": "2022-09-04T14:37:55.780913Z",
"structure_string": "K4 Ag12 S8\n1.0\n8.010304 -0.000000 4.624752\n2.670101 7.552187 4.624752\n-0.000000 -0.000000 9.249502\nK Ag S\n4 12 8\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.500000 K\n0.711949 0.711949 0.038051 Ag\n0.038051 0.711949 0.711949 Ag\n0.038051 0.711949 0.038051 Ag\n0.711949 0.038051 0.711949 Ag\n0.961949 0.288051 0.961949 Ag\n0.961948 0.961949 0.288051 Ag\n0.288051 0.288051 0.961949 Ag\n0.288050 0.961949 0.288051 Ag\n0.711949 0.038051 0.038051 Ag\n0.288050 0.961949 0.961949 Ag\n0.038051 0.038051 0.711949 Ag\n0.961949 0.288051 0.288051 Ag\n0.744040 0.267880 0.744040 S\n0.744039 0.744040 0.744040 S\n0.255960 0.255960 0.732120 S\n0.267880 0.744040 0.744040 S\n0.732120 0.255960 0.255960 S\n0.255960 0.732120 0.255960 S\n0.255960 0.255960 0.255960 S\n0.744039 0.744040 0.267880 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Ag",
"S"
],
"chemical_system": "Ag-K-S",
"density": 5.066719851241112,
"density_atomic": 0.04289149240305239,
"volume": 559.5515253811039,
"volume_molar": 14.040408534657168,
"formula_full": "K4 Ag12 S8",
"formula_reduced": "KAg3S2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.3052316300000001,
"spacegroup": 227
}
]
}