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{
"id": "jvasp-97608",
"created_at": "2022-09-04T14:35:48.640545Z",
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"structure_string": "La8 Ni4 O16\n1.0\n5.363894 0.000000 -0.000000\n0.000000 5.363894 0.000000\n-0.000000 0.000000 13.023730\nLa Ni O\n8 4 16\ndirect\n0.995214 0.995214 0.362472 La\n0.995214 0.504785 0.862472 La\n0.495214 0.004785 0.137528 La\n0.004785 0.495214 0.137528 La\n0.004785 0.004785 0.637529 La\n0.495214 0.495214 0.637529 La\n0.504785 0.504785 0.362472 La\n0.504785 0.995214 0.862472 La\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.749999 0.749999 0.509271 O\n0.749999 0.749999 0.009271 O\n0.979339 0.979339 0.818055 O\n0.749999 0.249999 0.000000 O\n0.249999 0.749999 0.500000 O\n0.249999 0.749999 0.000000 O\n0.749999 0.249999 0.500000 O\n0.020661 0.020661 0.181944 O\n0.479339 0.020661 0.681944 O\n0.020661 0.479339 0.681944 O\n0.520658 0.979339 0.318055 O\n0.979339 0.520658 0.318055 O\n0.479339 0.479339 0.181944 O\n0.520658 0.520658 0.818055 O\n0.249999 0.249999 0.990729 O\n0.249999 0.249999 0.490729 O\n",
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{
"id": "jvasp-88797",
"created_at": "2022-09-04T14:35:56.037196Z",
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"structure_string": "Si4 Pb8 Se16\n1.0\n7.170023 0.000000 0.000000\n0.000000 8.102560 -2.692274\n0.000000 0.101883 13.914315\nSi Pb Se\n4 8 16\ndirect\n0.263070 0.442475 0.642706 Si\n0.763070 0.057524 0.857294 Si\n0.736930 0.557524 0.357294 Si\n0.236930 0.942475 0.142706 Si\n0.845994 0.683746 0.626502 Pb\n0.345995 0.816254 0.873499 Pb\n0.143758 0.809012 0.365133 Pb\n0.643757 0.690988 0.134867 Pb\n0.856242 0.190988 0.634867 Pb\n0.356242 0.309011 0.865133 Pb\n0.654005 0.183746 0.126501 Pb\n0.154005 0.316254 0.373499 Pb\n0.467272 0.515675 0.264323 Se\n0.529064 0.005351 0.737630 Se\n0.532728 0.484324 0.735678 Se\n0.032728 0.015675 0.764323 Se\n0.260836 0.671096 0.043114 Se\n0.760836 0.828904 0.456887 Se\n0.739164 0.328904 0.956887 Se\n0.239164 0.171096 0.543114 Se\n0.970935 0.505351 0.237630 Se\n0.470935 0.994649 0.262371 Se\n0.257794 0.126704 0.052438 Se\n0.757794 0.373296 0.447562 Se\n0.742206 0.873296 0.947562 Se\n0.242206 0.626703 0.552439 Se\n0.029065 0.494649 0.762371 Se\n0.967272 0.984324 0.235678 Se\n",
"nsites": 28,
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"volume": 810.3263808001014,
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"formula_full": "Si4 Pb8 Se16",
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"spacegroup": 14
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{
"id": "jvasp-50709",
"created_at": "2022-09-04T14:35:52.704375Z",
"updated_at": "2022-09-04T14:35:52.704401Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 7.808902 0.072711\n5.291983 0.000000 0.000000\n0.000000 -2.096183 -8.122209\nLi Cu P O\n4 4 4 16\ndirect\n0.036690 0.856157 0.928817 Li\n0.503386 0.320132 0.722427 Li\n0.036689 0.143843 0.428817 Li\n0.503386 0.679868 0.222427 Li\n0.120026 0.333469 0.798783 Cu\n0.623736 0.830756 0.606073 Cu\n0.120026 0.666530 0.298783 Cu\n0.623736 0.169243 0.106073 Cu\n0.260624 0.182278 0.179528 P\n0.752397 0.336600 0.480512 P\n0.260624 0.817722 0.679528 P\n0.752397 0.663400 0.980512 P\n0.423109 0.338753 0.164061 O\n0.779194 0.198635 0.324351 O\n0.309653 0.905982 0.232853 O\n0.179452 0.306520 0.311238 O\n0.683534 0.608668 0.437395 O\n0.944074 0.321956 0.592624 O\n0.622366 0.193884 0.559574 O\n0.683534 0.391332 0.937395 O\n0.423109 0.661246 0.664061 O\n0.779194 0.801364 0.824352 O\n0.309654 0.094018 0.732853 O\n0.179452 0.693479 0.811238 O\n0.622365 0.806116 0.059574 O\n0.122959 0.181150 0.007965 O\n0.122959 0.818850 0.507965 O\n0.944074 0.678043 0.092624 O\n",
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"volume": 334.840267683392,
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"formula_full": "Li4 Cu4 P4 O16",
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{
"id": "jvasp-97624",
"created_at": "2022-09-04T14:35:48.758808Z",
"updated_at": "2022-09-04T14:35:48.758827Z",
"structure_string": "Mg18 Si10\n1.0\n7.146364 0.000000 -0.000000\n-3.573182 6.188933 -0.000000\n0.000000 0.000000 12.284887\nMg Si\n18 10\ndirect\n0.321800 0.916849 0.583549 Mg\n0.275236 0.928535 0.250000 Mg\n0.724764 0.071465 0.750000 Mg\n0.928535 0.653299 0.750000 Mg\n0.653299 0.724764 0.250000 Mg\n0.595049 0.678200 0.916452 Mg\n0.916849 0.595049 0.416452 Mg\n0.678200 0.083151 0.416452 Mg\n0.321800 0.916849 0.916452 Mg\n0.083151 0.404950 0.916452 Mg\n0.404950 0.321800 0.416452 Mg\n0.404950 0.321800 0.083548 Mg\n0.083151 0.404950 0.583549 Mg\n0.346700 0.275236 0.750000 Mg\n0.678200 0.083151 0.083548 Mg\n0.916849 0.595049 0.083548 Mg\n0.595049 0.678200 0.583549 Mg\n0.071465 0.346700 0.250000 Mg\n0.333333 0.666667 0.412771 Si\n0.666667 0.333333 0.912772 Si\n0.666667 0.333333 0.587229 Si\n0.333333 0.666667 0.087229 Si\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.000000 0.000000 0.102145 Si\n0.000000 0.000000 0.602145 Si\n0.000000 0.000000 0.897856 Si\n0.000000 0.000000 0.397856 Si\n",
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"density": 2.1953819553805105,
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"volume": 543.3405029468005,
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"formula_full": "Mg18 Si10",
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},
{
"id": "jvasp-42339",
"created_at": "2022-09-04T14:35:54.475116Z",
"updated_at": "2022-09-04T14:35:54.475141Z",
"structure_string": "Na8 Co8 O12\n1.0\n6.248269 5.425207 0.354237\n-6.248269 5.425207 -0.354237\n-2.294268 0.000000 4.700204\nNa Co O\n8 8 12\ndirect\n0.176949 0.011370 0.550612 Na\n0.988630 0.823051 0.050612 Na\n0.288062 0.288062 0.749999 Na\n0.574744 0.574745 0.749999 Na\n0.425256 0.425256 0.250000 Na\n0.711939 0.711939 0.250000 Na\n0.011370 0.176950 0.949387 Na\n0.823051 0.988631 0.449387 Na\n0.789152 0.341418 0.291326 Co\n0.470317 0.073543 0.250936 Co\n0.926457 0.529684 0.750935 Co\n0.658582 0.210849 0.791326 Co\n0.341418 0.789152 0.208673 Co\n0.529683 0.926458 0.749064 Co\n0.210848 0.658583 0.708673 Co\n0.073543 0.470317 0.249064 Co\n0.851527 0.570161 0.058195 O\n0.433203 0.714142 0.945366 O\n0.148474 0.429840 0.941804 O\n0.765510 -0.000284 0.941792 O\n0.285859 0.566798 0.445367 O\n0.570160 0.851527 0.441804 O\n0.000284 0.234490 0.441792 O\n-0.000284 0.765510 0.558206 O\n0.429840 0.148474 0.558195 O\n0.714141 0.433203 0.554633 O\n0.234490 0.000284 0.058208 O\n0.566798 0.285859 0.054633 O\n",
"nsites": 28,
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"formula_full": "Na8 Co8 O12",
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"spacegroup": 15
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{
"id": "jvasp-62229",
"created_at": "2022-09-04T14:35:52.647902Z",
"updated_at": "2022-09-04T14:35:52.647918Z",
"structure_string": "Cu4 As8 O16\n1.0\n8.671355 0.000000 0.000000\n0.000000 8.671355 0.000000\n0.000000 -0.000000 5.630320\nCu As O\n4 8 16\ndirect\n0.500000 0.000000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.500000 0.250000 Cu\n0.300040 0.341155 0.500000 As\n0.699961 0.658846 0.500000 As\n0.658846 0.300040 0.000000 As\n0.341155 0.699961 0.000000 As\n0.199960 0.841155 0.500000 As\n0.841155 0.800040 0.000000 As\n0.158845 0.199960 0.000000 As\n0.800040 0.158845 0.500000 As\n0.625667 0.095034 0.000000 O\n0.874334 0.595034 0.000000 O\n0.125667 0.404966 0.000000 O\n0.904966 0.625667 0.500000 O\n0.095034 0.374333 0.500000 O\n0.374333 0.904966 0.000000 O\n0.701439 0.798562 0.250000 O\n0.798562 0.298562 0.250000 O\n0.201438 0.701439 0.750000 O\n0.798562 0.298562 0.750000 O\n0.298562 0.201438 0.750000 O\n0.701439 0.798562 0.750000 O\n0.595034 0.125667 0.500000 O\n0.201438 0.701439 0.250000 O\n0.298562 0.201438 0.250000 O\n0.404966 0.874334 0.500000 O\n",
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"formula_full": "Cu4 As8 O16",
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{
"id": "jvasp-88036",
"created_at": "2022-09-04T14:36:03.285545Z",
"updated_at": "2022-09-04T14:36:03.285579Z",
"structure_string": "Rb2 Nb2 Ge6 O18\n1.0\n7.124373 -0.000000 0.000000\n-3.562186 6.169889 -0.000000\n-0.000000 -0.000000 10.350850\nRb Nb Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Rb\n0.666667 0.333333 0.500000 Rb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.073846 0.784597 0.750000 Ge\n0.710750 0.926154 0.750000 Ge\n0.215403 0.289249 0.750000 Ge\n0.215403 0.926154 0.250000 Ge\n0.073846 0.289249 0.250000 Ge\n0.710750 0.784597 0.250000 Ge\n0.560945 0.659002 0.110170 O\n0.098057 0.659002 0.610170 O\n0.340998 0.439055 0.610170 O\n0.098057 0.659002 0.889830 O\n0.340998 0.439055 0.889830 O\n0.560945 0.901943 0.889830 O\n0.340998 0.901943 0.110170 O\n0.560945 0.659002 0.389830 O\n0.801034 0.733271 0.750000 O\n0.098057 0.439055 0.110170 O\n0.266730 0.067764 0.750000 O\n0.932235 0.198966 0.750000 O\n0.098057 0.439055 0.389830 O\n0.801034 0.067764 0.250000 O\n0.932235 0.733271 0.250000 O\n0.266729 0.198966 0.250000 O\n0.340998 0.901943 0.389830 O\n0.560945 0.901943 0.610170 O\n",
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"formula_full": "Rb2 Nb2 Ge6 O18",
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{
"id": "jvasp-47990",
"created_at": "2022-09-04T14:35:57.224401Z",
"updated_at": "2022-09-04T14:35:57.224426Z",
"structure_string": "Li8 Mn4 F16\n1.0\n2.941253 0.000000 0.000000\n-0.000000 9.234757 0.000000\n0.000000 0.000000 10.129333\nLi Mn F\n8 4 16\ndirect\n0.749999 0.079773 0.391880 Li\n0.749999 0.059665 0.880630 Li\n0.250000 0.440335 0.380630 Li\n0.250000 0.420227 0.891880 Li\n0.749999 0.579773 0.108119 Li\n0.749999 0.559665 0.619370 Li\n0.250000 0.940336 0.119370 Li\n0.250000 0.920228 0.608119 Li\n0.250000 0.747846 0.345112 Mn\n0.749999 0.752154 0.845112 Mn\n0.250000 0.247846 0.154888 Mn\n0.749999 0.252154 0.654888 Mn\n0.749999 0.876726 0.456475 F\n0.749999 0.803039 0.188819 F\n0.250000 0.696962 0.688818 F\n0.250000 0.623274 0.956475 F\n0.749999 0.600486 0.435260 F\n0.250000 0.553407 0.222290 F\n0.749999 0.446593 0.777710 F\n0.749999 0.100486 0.064740 F\n0.749999 0.376726 0.043525 F\n0.749999 0.303038 0.311181 F\n0.250000 0.196962 0.811181 F\n0.250000 0.123274 0.543525 F\n0.250000 0.899515 0.935259 F\n0.250000 0.053407 0.277710 F\n0.250000 0.399515 0.564740 F\n0.749999 0.946594 0.722290 F\n",
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"formula_full": "Li8 Mn4 F16",
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"spacegroup": 62
},
{
"id": "jvasp-98093",
"created_at": "2022-09-04T14:35:54.570040Z",
"updated_at": "2022-09-04T14:35:54.570062Z",
"structure_string": "Tb4 Ge6 Pt18\n1.0\n7.248510 0.012421 -2.999538\n-4.237618 6.601376 -0.052221\n-0.021544 -0.026212 10.099839\nTb Ge Pt\n4 6 18\ndirect\n0.497036 0.584711 0.251002 Tb\n0.502964 0.415290 0.748999 Tb\n0.166291 0.753966 0.751002 Tb\n0.833709 0.246035 0.248998 Tb\n0.000000 0.000000 0.500000 Ge\n0.320347 0.637247 0.502900 Ge\n0.365653 0.182553 0.002899 Ge\n0.634348 0.817447 0.997101 Ge\n0.679654 0.362754 0.497101 Ge\n0.000000 0.500000 0.000000 Ge\n0.825664 0.295021 0.740316 Pt\n0.615372 0.865372 0.750000 Pt\n0.943857 0.794296 0.921859 Pt\n0.054705 0.085347 0.759684 Pt\n0.720616 0.695296 0.580325 Pt\n0.943361 0.640491 0.421624 Pt\n0.372437 0.021997 0.578141 Pt\n0.174337 0.704980 0.259684 Pt\n0.945296 0.914654 0.240316 Pt\n0.385029 0.859709 0.080325 Pt\n0.056144 0.205705 0.078141 Pt\n0.279384 0.304705 0.419675 Pt\n0.056640 0.359510 0.578376 Pt\n0.614971 0.140291 0.919675 Pt\n0.281134 0.478264 0.921624 Pt\n0.384629 0.134629 0.250000 Pt\n0.718866 0.521737 0.078376 Pt\n0.627564 0.978003 0.421859 Pt\n",
"nsites": 28,
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"formula_full": "Tb4 Ge6 Pt18",
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{
"id": "jvasp-98421",
"created_at": "2022-09-04T14:36:03.003050Z",
"updated_at": "2022-09-04T14:36:03.003074Z",
"structure_string": "Ti12 Zn12 C4\n1.0\n5.777390 5.777512 0.000023\n0.000045 5.777490 5.777506\n5.777377 0.000036 5.777515\nTi Zn C\n12 12 4\ndirect\n0.567109 0.932892 0.932891 Ti\n0.317150 0.682850 0.317149 Ti\n0.317112 0.317109 0.682888 Ti\n0.317118 0.682882 0.682882 Ti\n0.682891 0.682889 0.317108 Ti\n0.682880 0.317120 0.317119 Ti\n0.682852 0.317148 0.682850 Ti\n0.932876 0.932875 0.567122 Ti\n0.932891 0.567109 0.567110 Ti\n0.567147 0.932856 0.567141 Ti\n0.567129 0.567122 0.932874 Ti\n0.932859 0.567139 0.932857 Ti\n0.914452 0.914464 0.914451 Zn\n0.124995 0.124998 0.125003 Zn\n0.125004 0.624998 0.125002 Zn\n0.125000 0.125001 0.624997 Zn\n0.625001 0.125004 0.125001 Zn\n0.914451 0.256638 0.914446 Zn\n0.335535 0.335550 0.993366 Zn\n0.256639 0.914448 0.914463 Zn\n0.335554 0.335538 0.335552 Zn\n0.335548 0.993365 0.335552 Zn\n0.993359 0.335551 0.335537 Zn\n0.914464 0.914444 0.256642 Zn\n0.624995 0.125001 0.625002 C\n0.125000 0.624994 0.625003 C\n0.625002 0.625002 0.125003 C\n0.625006 0.625003 0.624995 C\n",
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{
"id": "jvasp-43844",
"created_at": "2022-09-04T14:35:50.991346Z",
"updated_at": "2022-09-04T14:35:50.991368Z",
"structure_string": "Li4 Ti3 V5 O16\n1.0\n5.841251 -0.007233 0.020136\n-2.914424 5.063171 0.014540\n-0.033337 -0.101711 9.539438\nLi Ti V O\n4 3 5 16\ndirect\n0.330511 0.661025 0.105128 Li\n0.005198 0.010484 0.006589 Li\n0.001681 0.003307 0.502152 Li\n0.664933 0.329910 0.604913 Li\n0.164258 0.822954 0.782858 Ti\n0.658631 0.823027 0.782824 Ti\n0.830001 0.659980 0.279222 Ti\n0.346408 0.165526 0.290064 V\n0.819126 0.165513 0.290070 V\n0.661856 0.323746 0.012250 V\n0.169784 0.339594 0.790529 V\n0.329003 0.658017 0.508722 V\n0.335188 0.173639 0.899867 O\n0.671461 0.342902 0.402764 O\n0.959917 0.479610 0.159068 O\n0.519691 0.479614 0.159068 O\n0.166719 0.333425 0.398131 O\n0.837337 0.674737 0.900130 O\n0.481323 0.517968 0.659364 O\n0.480201 0.960458 0.661140 O\n0.665082 0.834708 0.400592 O\n0.001794 0.003582 0.191091 O\n-0.000782 -0.001531 0.686859 O\n0.338984 0.678002 0.900154 O\n0.516741 0.033482 0.158808 O\n0.169643 0.834706 0.400585 O\n0.036603 0.517961 0.659366 O\n0.838412 0.173660 0.899858 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.017021787795417,
"density_atomic": 0.09930901947791348,
"volume": 281.94820719408324,
"volume_molar": 6.06404210983005,
"formula_full": "Li4 Ti3 V5 O16",
"formula_reduced": "Li4Ti3V5O16",
"formula_anonymous": "A3B4C5D16",
"energy_above_hull": 3.323438285714286,
"spacegroup": 8
},
{
"id": "jvasp-88834",
"created_at": "2022-09-04T14:35:50.908306Z",
"updated_at": "2022-09-04T14:35:50.908332Z",
"structure_string": "Na12 Sb4 Te12\n1.0\n9.568210 0.000000 -0.000000\n0.000000 9.568210 0.000000\n-0.000000 -0.000000 9.568210\nNa Sb Te\n12 4 12\ndirect\n0.586874 0.913126 0.086874 Na\n0.182274 0.182274 0.182274 Na\n0.317726 0.817726 0.682274 Na\n0.682274 0.317726 0.817726 Na\n0.913126 0.086874 0.586874 Na\n0.086874 0.586874 0.913126 Na\n0.413126 0.413126 0.413126 Na\n0.328791 0.171209 0.828791 Na\n0.171209 0.828791 0.328791 Na\n0.828791 0.328791 0.171209 Na\n0.671209 0.671209 0.671209 Na\n0.817726 0.682274 0.317726 Na\n0.541182 0.041182 0.458818 Sb\n0.958818 0.958818 0.958818 Sb\n0.458818 0.541182 0.041182 Sb\n0.041182 0.458818 0.541182 Sb\n0.257171 0.120997 0.503952 Te\n0.742829 0.620997 0.996047 Te\n0.379003 0.496047 0.757171 Te\n0.996047 0.742829 0.620997 Te\n0.496047 0.757171 0.379003 Te\n0.120997 0.503952 0.257171 Te\n0.503952 0.257171 0.120997 Te\n0.620997 0.996047 0.742829 Te\n0.879003 0.003953 0.242829 Te\n0.003953 0.242829 0.879003 Te\n0.242829 0.879003 0.003953 Te\n0.757171 0.379003 0.496047 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Sb",
"Te"
],
"chemical_system": "Na-Sb-Te",
"density": 4.348831781419618,
"density_atomic": 0.03196435429929059,
"volume": 875.9757740709757,
"volume_molar": 18.840176477876337,
"formula_full": "Na12 Sb4 Te12",
"formula_reduced": "Na3SbTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.2652637714285716,
"spacegroup": 198
}
]
}