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{
"id": "jvasp-41730",
"created_at": "2022-09-04T14:37:27.771579Z",
"updated_at": "2022-09-04T14:37:27.771598Z",
"structure_string": "K2 Nd2 Ge2 S8\n1.0\n0.000000 6.629967 0.019602\n6.723758 0.000000 0.000000\n0.000000 -2.613391 -8.190989\nK Nd Ge S\n2 2 2 8\ndirect\n0.733211 0.990944 0.935352 K\n0.266790 0.490944 0.064648 K\n0.229615 0.503009 0.553394 Nd\n0.770386 0.003009 0.446606 Nd\n0.781214 0.473377 0.685025 Ge\n0.218786 0.973377 0.314976 Ge\n0.581998 0.469811 0.848172 S\n0.026584 0.232392 0.730751 S\n0.985979 0.744275 0.716297 S\n0.420476 0.919193 0.573663 S\n0.579525 0.419192 0.426338 S\n0.014022 0.244275 0.283703 S\n0.973416 0.732392 0.269250 S\n0.418003 0.969811 0.151828 S\n",
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{
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"updated_at": "2022-09-04T14:37:27.754036Z",
"structure_string": "Mn2 Zn4 Sb2 O12\n1.0\n0.000000 5.276793 -0.019788\n7.657598 0.000000 0.000000\n0.000000 -0.337399 -5.302263\nMn Zn Sb O\n2 4 2 12\ndirect\n-0.000000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.552933 0.250000 0.519220 Zn\n0.447066 0.750000 0.480780 Zn\n0.014523 0.250000 0.038474 Zn\n0.985477 0.750000 0.961526 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.319334 0.436007 0.668462 O\n0.921802 0.250000 0.399354 O\n0.680665 0.936008 0.331537 O\n0.588284 0.750000 0.870393 O\n0.810740 0.070691 0.838643 O\n0.189260 0.929309 0.161357 O\n0.810740 0.429309 0.838643 O\n0.319334 0.063993 0.668462 O\n0.411715 0.250000 0.129606 O\n0.680665 0.563993 0.331537 O\n0.189260 0.570691 0.161357 O\n0.078197 0.750000 0.600646 O\n",
"nsites": 20,
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"volume_molar": 6.452803116699538,
"formula_full": "Mn2 Zn4 Sb2 O12",
"formula_reduced": "MnZn2SbO6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-28589",
"created_at": "2022-09-04T14:37:32.603950Z",
"updated_at": "2022-09-04T14:37:32.603971Z",
"structure_string": "Te2 Mo4 Se2 S4\n1.0\n3.313725 0.000000 0.000000\n-1.656863 2.869745 -0.010054\n0.000000 0.095525 26.239072\nTe Mo Se S\n2 4 2 4\ndirect\n0.333858 0.667714 0.819053 Te\n0.333977 0.667952 0.672905 Te\n0.332858 0.665714 0.012774 Mo\n0.333751 0.667501 0.488960 Mo\n0.666143 0.332285 0.255186 Mo\n0.667251 0.334498 0.745996 Mo\n0.666238 0.332473 0.948814 Se\n0.666145 0.332288 0.076748 Se\n0.332775 0.665550 0.313419 S\n0.667110 0.334216 0.430745 S\n0.667063 0.334123 0.547196 S\n0.332844 0.665687 0.196950 S\n",
"nsites": 12,
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],
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"density_atomic": 0.04809140480273438,
"volume": 249.52483815398347,
"volume_molar": 12.522280820662557,
"formula_full": "Te2 Mo4 Se2 S4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "jvasp-10248",
"created_at": "2022-09-04T14:37:27.750859Z",
"updated_at": "2022-09-04T14:37:27.750880Z",
"structure_string": "Rb4 Li4 Ge2 O8\n1.0\n5.634077 -0.007477 0.020180\n0.485421 5.725029 -0.002865\n2.421459 0.807526 8.448091\nRb Li Ge O\n4 4 2 8\ndirect\n0.470895 0.848848 0.729184 Rb\n0.529105 0.151152 0.270815 Rb\n0.784684 0.722627 0.022560 Rb\n0.215316 0.277374 0.977440 Rb\n0.072694 0.817505 0.560805 Li\n0.927307 0.182495 0.439194 Li\n0.305420 0.410771 0.579565 Li\n0.694580 0.589229 0.420434 Li\n0.855491 0.315065 0.725042 Ge\n0.144509 0.684936 0.274957 Ge\n0.015256 0.574295 0.722546 O\n0.984745 0.425705 0.277453 O\n0.897526 0.867056 0.393934 O\n0.102474 0.132945 0.606065 O\n0.270884 0.797961 0.077144 O\n0.729117 0.202039 0.922855 O\n0.369717 0.640912 0.388745 O\n0.630284 0.359088 0.611254 O\n",
"nsites": 18,
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"formula_full": "Rb4 Li4 Ge2 O8",
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{
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"created_at": "2022-09-04T14:37:10.100908Z",
"updated_at": "2022-09-04T14:37:10.100928Z",
"structure_string": "La1 Zn1 Ag1 P2\n1.0\n4.227452 -0.000000 -0.000000\n-2.113726 3.661081 0.000000\n-0.000000 -0.000000 6.857012\nLa Zn Ag P\n1 1 1 2\ndirect\n0.666666 0.333333 0.012294 La\n0.333332 0.666667 0.624659 Zn\n0.000000 0.000000 0.361860 Ag\n0.000000 0.000000 0.747573 P\n0.333332 0.666667 0.253614 P\n",
"nsites": 5,
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"density_atomic": 0.047113684799679346,
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"formula_full": "La1 Zn1 Ag1 P2",
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"spacegroup": 156
},
{
"id": "jvasp-45521",
"created_at": "2022-09-04T14:37:10.103157Z",
"updated_at": "2022-09-04T14:37:10.103170Z",
"structure_string": "Ca1 Ti4 Fe3 O12\n1.0\n6.117563 -0.000000 -2.162884\n-3.058782 5.297963 -2.162884\n0.000000 0.000000 6.488655\nCa Ti Fe O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n-0.000000 -0.000000 0.500001 Ti\n-0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500001 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000001 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.182651 0.698107 0.880762 O\n0.484546 0.182652 0.301894 O\n0.698106 0.880759 0.182652 O\n0.817347 0.301892 0.119241 O\n0.698107 0.515454 0.817349 O\n0.119241 0.817348 0.301894 O\n0.182651 0.301892 0.484546 O\n0.880759 0.182652 0.698108 O\n0.817348 0.698107 0.515457 O\n0.515454 0.817348 0.698107 O\n0.301894 0.484545 0.182653 O\n0.301894 0.119240 0.817350 O\n",
"nsites": 20,
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"elements": [
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"density": 4.667117681357606,
"density_atomic": 0.09510162565261117,
"volume": 210.3013472456963,
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"formula_full": "Ca1 Ti4 Fe3 O12",
"formula_reduced": "CaTi4(FeO4)3",
"formula_anonymous": "AB3C4D12",
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},
{
"id": "jvasp-59825",
"created_at": "2022-09-04T14:37:27.705896Z",
"updated_at": "2022-09-04T14:37:27.705917Z",
"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",
"nsites": 44,
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"elements": [
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],
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"density": 3.325112542844914,
"density_atomic": 0.08839335815354535,
"volume": 497.77495638947187,
"volume_molar": 6.812888304955138,
"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
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{
"id": "jvasp-111004",
"created_at": "2022-09-04T14:38:48.776494Z",
"updated_at": "2022-09-04T14:38:48.776514Z",
"structure_string": "Sn1 Te1 Pb4 S4\n1.0\n4.287780 0.014184 17.171311\n2.123450 3.725080 17.171311\n0.024319 0.014184 17.698542\nSn Te Pb S\n1 1 4 4\ndirect\n0.594411 0.594409 0.594411 Sn\n0.298321 0.298320 0.298321 Te\n0.004546 0.004546 0.004546 Pb\n0.402434 0.402432 0.402433 Pb\n0.800438 0.800435 0.800437 Pb\n0.198373 0.198372 0.198373 Pb\n0.703195 0.703193 0.703194 S\n0.101288 0.101288 0.101288 S\n0.499406 0.499405 0.499406 S\n0.897591 0.897588 0.897590 S\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.03570446613580615,
"volume": 280.0770066681244,
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"formula_full": "Sn1 Te1 Pb4 S4",
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"spacegroup": 160
},
{
"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",
"nsites": 30,
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"formula_full": "Li6 Mo2 P4 O18",
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"formula_anonymous": "AB2C3D9",
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},
{
"id": "jvasp-119212",
"created_at": "2022-09-04T14:38:51.778771Z",
"updated_at": "2022-09-04T14:38:51.778805Z",
"structure_string": "Ba6 Ho4 Mo2 O18\n1.0\n6.045740 0.012579 0.039685\n3.052708 5.218438 0.039685\n0.015429 0.008871 14.764652\nBa Ho Mo O\n6 4 2 18\ndirect\n0.666828 0.665234 0.087465 Ba\n0.002023 -0.002023 0.750000 Ba\n0.334766 0.333172 0.412534 Ba\n0.333172 0.334766 0.912534 Ba\n0.665234 0.666828 0.587465 Ba\n-0.002022 0.002022 0.250000 Ba\n0.333937 0.331278 0.666735 Ho\n0.666063 0.668722 0.333264 Ho\n0.331278 0.333937 0.166735 Ho\n0.668722 0.666063 0.833264 Ho\n0.000000 -0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.806994 0.323050 0.935424 O\n0.854461 0.843912 0.924082 O\n0.843912 0.854461 0.424082 O\n0.482501 0.517499 0.750000 O\n0.145540 0.156089 0.075917 O\n0.434947 0.026711 0.262781 O\n0.109647 0.712007 0.582978 O\n0.193007 0.676951 0.064575 O\n0.676951 0.193007 0.564575 O\n0.565053 0.973289 0.737218 O\n0.712006 0.109647 0.082978 O\n0.323050 0.806994 0.435424 O\n0.026712 0.434947 0.762781 O\n0.156089 0.145540 0.575917 O\n0.287994 0.890354 0.917021 O\n0.973289 0.565053 0.237218 O\n0.890354 0.287994 0.417021 O\n0.517499 0.482501 0.250000 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 7.008277349446157,
"density_atomic": 0.06448236010183372,
"volume": 465.2435170273315,
"volume_molar": 9.339206490720159,
"formula_full": "Ba6 Ho4 Mo2 O18",
"formula_reduced": "Ba3Ho2MoO9",
"formula_anonymous": "AB2C3D9",
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},
{
"id": "jvasp-119318",
"created_at": "2022-09-04T14:38:51.374761Z",
"updated_at": "2022-09-04T14:38:51.374784Z",
"structure_string": "Li2 Co1 Ni3 O8\n1.0\n4.931813 0.003114 2.806983\n1.633624 4.653393 2.806983\n0.004391 0.003114 5.674673\nLi Co Ni O\n2 1 3 8\ndirect\n0.876332 0.876331 0.876333 Li\n0.123667 0.123667 0.123667 Li\n0.500000 0.499999 0.500000 Co\n0.500000 -0.000001 0.500000 Ni\n-0.000000 0.499999 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.291308 0.734920 0.734922 O\n0.734921 0.291307 0.734922 O\n0.262931 0.262931 0.262931 O\n0.734921 0.734920 0.291309 O\n0.265078 0.265077 0.708691 O\n0.737068 0.737067 0.737069 O\n0.265078 0.708690 0.265078 O\n0.708691 0.265077 0.265078 O\n",
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],
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"density": 4.809843422935169,
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"formula_full": "Li2 Co1 Ni3 O8",
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{
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"created_at": "2022-09-04T14:38:51.432909Z",
"updated_at": "2022-09-04T14:38:51.432929Z",
"structure_string": "Sr3 Ca1 Sn4 O12\n1.0\n8.111483 -0.000000 0.000000\n0.000000 5.712405 -0.001220\n-0.000000 -0.006178 5.782593\nSr Ca Sn O\n3 1 4 12\ndirect\n-0.000000 0.005787 0.963966 Sr\n0.500000 0.508825 0.533714 Sr\n0.500000 0.989966 0.040470 Sr\n-0.000000 0.489312 0.451159 Ca\n0.248084 0.500330 0.997995 Sn\n0.752556 0.999307 0.500528 Sn\n0.751916 0.500330 0.997995 Sn\n0.247444 0.999307 0.500528 Sn\n-0.000000 0.900214 0.518427 O\n-0.000000 0.577279 0.041157 O\n0.197835 0.298233 0.702900 O\n0.792568 0.212094 0.213400 O\n0.707994 0.710707 0.287408 O\n0.802165 0.298233 0.702900 O\n0.292006 0.710707 0.287408 O\n0.711384 0.794694 0.792462 O\n0.500000 0.421411 0.975065 O\n0.207432 0.212094 0.213400 O\n0.288616 0.794694 0.792462 O\n0.500000 0.076481 0.486651 O\n",
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],
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"volume": 267.9426078570784,
"volume_molar": 8.06794050058404,
"formula_full": "Sr3 Ca1 Sn4 O12",
"formula_reduced": "Sr3Ca(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 1.6769119075,
"spacegroup": 6
}
]
}