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{
"id": "jvasp-49604",
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"updated_at": "2022-09-04T14:37:27.588745Z",
"structure_string": "Mg4 Cu2 Sb2 O12\n1.0\n0.000000 5.405380 -0.019144\n7.373995 0.000000 0.000000\n0.000000 -1.019975 -5.393248\nMg Cu Sb O\n4 2 2 12\ndirect\n0.465950 0.750000 0.419532 Mg\n0.534049 0.250000 0.580468 Mg\n0.935564 0.750000 0.972154 Mg\n0.064436 0.250000 0.027846 Mg\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.354449 0.554698 0.673360 O\n0.596996 0.750000 0.080079 O\n0.645550 0.054698 0.326640 O\n0.127463 0.250000 0.410393 O\n0.135107 0.927243 0.207742 O\n0.864892 0.072758 0.792258 O\n0.135107 0.572758 0.207742 O\n0.354449 0.945303 0.673360 O\n0.872536 0.750000 0.589607 O\n0.645550 0.445303 0.326640 O\n0.864892 0.427242 0.792258 O\n0.403003 0.250000 0.919921 O\n",
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{
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"structure_string": "Mn1 V1 P4 O14\n1.0\n4.771220 -0.076638 -0.080423\n2.070830 6.589824 -0.137638\n0.035519 0.182731 7.838893\nMn V P O\n1 1 4 14\ndirect\n0.783557 0.728010 0.006045 Mn\n0.217966 0.271782 0.505749 V\n0.398058 0.494234 0.183704 P\n0.217746 0.896663 0.777387 P\n0.766517 0.098841 0.267576 P\n0.613837 0.509468 0.690217 P\n0.854728 0.469054 0.559113 O\n0.725736 0.516174 0.873184 O\n0.607267 0.626744 0.188310 O\n0.410221 0.899498 0.935768 O\n0.402186 0.729565 0.647042 O\n0.579639 0.266478 0.135787 O\n0.283285 0.482671 0.363285 O\n0.432235 0.359167 0.681912 O\n0.873778 0.907961 0.164048 O\n0.160997 0.549394 0.046146 O\n0.140522 0.090677 0.673104 O\n0.026933 0.170966 0.326023 O\n0.574047 0.084410 0.419550 O\n0.936055 0.843628 0.819608 O\n",
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"formula_full": "Mn1 V1 P4 O14",
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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",
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{
"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",
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"elements": [
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],
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{
"id": "jvasp-49597",
"created_at": "2022-09-04T14:37:27.754009Z",
"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",
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"formula_full": "Mn2 Zn4 Sb2 O12",
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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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{
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"created_at": "2022-09-04T14:37:28.037149Z",
"updated_at": "2022-09-04T14:37:28.037180Z",
"structure_string": "Li1 Y1 Cu2 P2\n1.0\n3.995806 0.000012 -0.000012\n-1.997893 3.460452 0.000000\n-0.000007 -0.000004 6.636064\nLi Y Cu P\n1 1 2 2\ndirect\n-0.000000 0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.327327 Cu\n0.333334 0.666667 0.672673 Cu\n0.666663 0.333332 0.740129 P\n0.333338 0.666668 0.259871 P\n",
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{
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"created_at": "2022-09-04T14:37:27.796191Z",
"updated_at": "2022-09-04T14:37:27.796222Z",
"structure_string": "Ag1 B1 C4 N4\n1.0\n5.726406 -0.000000 -0.000000\n-0.000000 5.726406 0.000000\n0.000000 0.000000 5.726406\nAg B C N\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 B\n0.840265 0.840265 0.840265 C\n0.159736 0.840265 0.159736 C\n0.159736 0.159736 0.840265 C\n0.840265 0.159736 0.159736 C\n0.723426 0.723426 0.723426 N\n0.276574 0.723426 0.276574 N\n0.276574 0.276574 0.723426 N\n0.723426 0.276574 0.276574 N\n",
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{
"id": "jvasp-10760",
"created_at": "2022-09-04T14:37:27.804317Z",
"updated_at": "2022-09-04T14:37:27.804349Z",
"structure_string": "Tl1 Cd1 N3 O6\n1.0\n5.380294 -0.019689 -0.059917\n-0.060369 5.379991 -0.059917\n-0.019540 -0.019689 5.380592\nTl Cd N O\n1 1 3 6\ndirect\n0.626840 0.626840 0.626840 Tl\n0.099507 0.099507 0.099507 Cd\n0.161526 0.552184 0.114671 N\n0.552184 0.114672 0.161525 N\n0.114672 0.161526 0.552184 N\n0.669770 0.318030 0.160141 O\n0.160142 0.669770 0.318030 O\n0.919755 0.150836 0.682067 O\n0.682067 0.919755 0.150836 O\n0.150836 0.682068 0.919755 O\n0.318030 0.160142 0.669770 O\n",
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{
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"created_at": "2022-09-04T14:37:27.837916Z",
"updated_at": "2022-09-04T14:37:27.837941Z",
"structure_string": "V2 Zn4 Sb2 O12\n1.0\n0.000000 5.251348 -0.010929\n7.720697 0.000000 0.000000\n0.000000 -0.077599 -5.284196\nV Zn Sb O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.489434 0.750000 0.450070 Zn\n0.510566 0.250000 0.549931 Zn\n0.975391 0.750000 0.982794 Zn\n0.024609 0.250000 0.017207 Zn\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.327298 0.566321 0.676640 O\n0.607378 0.750000 0.075599 O\n0.672702 0.066320 0.323361 O\n0.129491 0.250000 0.418756 O\n0.170828 0.932350 0.178370 O\n0.829172 0.067651 0.821631 O\n0.170828 0.567651 0.178370 O\n0.327298 0.933680 0.676640 O\n0.870509 0.750000 0.581245 O\n0.672702 0.433680 0.323361 O\n0.829172 0.432350 0.821631 O\n0.392622 0.250000 0.924402 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09334917769185869,
"volume": 214.2493431063643,
"volume_molar": 6.4511985096203075,
"formula_full": "V2 Zn4 Sb2 O12",
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"spacegroup": 11
},
{
"id": "jvasp-58508",
"created_at": "2022-09-04T14:37:27.964678Z",
"updated_at": "2022-09-04T14:37:27.964704Z",
"structure_string": "Ba2 Tl2 Cu2 O8\n1.0\n3.686763 -0.000000 -0.477857\n-0.061937 3.686243 -0.477857\n0.214767 0.218406 16.117957\nBa Tl Cu O\n2 2 2 8\ndirect\n0.117802 0.117802 0.235604 Ba\n0.882197 0.882198 0.764396 Ba\n0.287418 0.287419 0.574836 Tl\n0.712581 0.712582 0.425164 Tl\n0.544151 0.544151 0.088303 Cu\n0.455849 0.455849 0.911697 Cu\n0.778491 0.778492 0.556983 O\n0.943231 0.443232 0.886463 O\n0.556769 0.056769 0.113537 O\n0.649053 0.649053 0.298106 O\n0.056769 0.556769 0.113537 O\n0.443230 0.943231 0.886463 O\n0.350946 0.350947 0.701894 O\n0.221508 0.221509 0.443018 O\n",
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],
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"volume": 219.81749173568411,
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"formula_full": "Ba2 Tl2 Cu2 O8",
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},
{
"id": "jvasp-10718",
"created_at": "2022-09-04T14:37:27.883843Z",
"updated_at": "2022-09-04T14:37:27.883858Z",
"structure_string": "Ag4 Sn2 Hg2 Se8\n1.0\n7.153936 0.000000 0.000000\n0.000000 7.492951 0.000000\n0.000000 0.000000 8.539940\nAg Sn Hg Se\n4 2 2 8\ndirect\n0.497419 0.821414 0.745084 Ag\n0.997420 0.178586 0.245084 Ag\n0.997420 0.178586 0.754916 Ag\n0.497419 0.821414 0.254916 Ag\n0.477969 0.332891 0.500000 Sn\n0.977969 0.667109 0.000000 Sn\n0.970536 0.649109 0.500000 Hg\n0.470535 0.350891 0.000000 Hg\n0.354502 0.656543 0.500000 Se\n0.854503 0.343457 0.000000 Se\n0.841325 0.314190 0.500000 Se\n0.341325 0.685810 0.000000 Se\n0.862917 0.843399 0.755861 Se\n0.862917 0.843399 0.244139 Se\n0.362917 0.156601 0.255861 Se\n0.362917 0.156601 0.744139 Se\n",
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"elements": [
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],
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"formula_full": "Ag4 Sn2 Hg2 Se8",
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}
]
}