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{
"id": "jvasp-88801",
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"structure_string": "Tl8 B8 O16\n1.0\n7.409393 -0.000000 0.000000\n0.000000 7.409393 0.000000\n-0.000000 -0.000000 9.440188\nTl B O\n8 8 16\ndirect\n0.264992 0.263674 0.995989 Tl\n0.263674 0.735008 0.745989 Tl\n0.735008 0.736325 0.495988 Tl\n0.256906 0.022724 0.408589 Tl\n0.977276 0.256906 0.658589 Tl\n0.022724 0.743093 0.158589 Tl\n0.743093 0.977276 0.908589 Tl\n0.736325 0.264992 0.245988 Tl\n0.546252 0.594625 0.020040 B\n0.405375 0.546252 0.270040 B\n0.594625 0.453747 0.770040 B\n0.453747 0.405375 0.520040 B\n0.865199 0.542196 0.919511 B\n0.457803 0.865199 0.169511 B\n0.134801 0.457803 0.419511 B\n0.542196 0.134801 0.669511 B\n0.499964 0.209745 0.538431 O\n0.044977 0.557447 0.940521 O\n0.442552 0.044977 0.190521 O\n0.557447 0.955023 0.690521 O\n0.955023 0.442552 0.440521 O\n0.746937 0.574989 0.032564 O\n0.425010 0.746937 0.282564 O\n0.574989 0.253062 0.782564 O\n0.253062 0.425010 0.532564 O\n0.461112 0.485295 0.129857 O\n0.538887 0.514704 0.629857 O\n0.514704 0.461112 0.379857 O\n0.790255 0.499964 0.788431 O\n0.500035 0.790255 0.038431 O\n0.209745 0.500035 0.288431 O\n0.485295 0.538887 0.879857 O\n",
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{
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"structure_string": "Mg4 Si8 O20\n1.0\n5.364399 0.000000 0.018543\n0.000000 6.970396 0.000000\n-0.029446 0.000000 7.682819\nMg Si O\n4 8 20\ndirect\n0.000090 0.847549 0.655915 Mg\n0.999909 0.347549 0.844085 Mg\n0.999909 0.152451 0.344085 Mg\n0.000091 0.652452 0.155914 Mg\n0.754986 0.000090 0.000023 Si\n0.245014 0.999910 0.999976 Si\n0.754986 0.499910 0.500023 Si\n0.245014 0.500091 0.499976 Si\n0.499924 0.114630 0.647221 Si\n0.499924 0.385370 0.147221 Si\n0.500076 0.885370 0.352778 Si\n0.500075 0.614630 0.852778 Si\n0.287483 0.000229 0.499632 O\n0.499857 0.153215 0.078802 O\n0.500143 0.653215 0.421198 O\n0.000139 0.152834 0.067936 O\n0.999861 0.652834 0.432064 O\n0.999860 0.847167 0.932064 O\n0.000139 0.347166 0.567936 O\n0.712516 0.500230 0.000368 O\n0.287483 0.499771 0.999632 O\n0.738513 0.619126 0.702458 O\n0.261893 0.880198 0.202115 O\n0.738107 0.380198 0.297884 O\n0.738107 0.119802 0.797885 O\n0.261892 0.619802 0.702115 O\n0.499857 0.346786 0.578802 O\n0.261486 0.119125 0.797542 O\n0.261487 0.380875 0.297542 O\n0.738513 0.880875 0.202458 O\n0.712516 0.999771 0.500368 O\n0.500142 0.846786 0.921198 O\n",
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{
"id": "jvasp-88373",
"created_at": "2022-09-04T14:35:57.408145Z",
"updated_at": "2022-09-04T14:35:57.408163Z",
"structure_string": "Li2 Al2 B28\n1.0\n5.349581 0.000000 2.374575\n2.044597 6.395942 2.607025\n0.004477 0.002044 7.203124\nLi Al B\n2 2 28\ndirect\n0.750001 0.601236 0.898762 Li\n0.250000 0.398764 0.101236 Li\n0.000000 -0.000000 0.500000 Al\n0.500000 -0.000000 0.499999 Al\n0.830869 0.963525 0.876893 B\n0.350799 0.029429 0.268972 B\n0.149202 0.231027 0.470570 B\n0.666632 0.365587 0.301149 B\n0.333369 0.634412 0.698849 B\n0.833368 0.198850 0.134412 B\n0.166633 0.801149 0.865586 B\n0.585198 0.245301 0.584303 B\n0.414804 0.754698 0.415695 B\n0.914804 0.915695 0.254697 B\n0.085198 0.084304 0.745301 B\n0.278432 0.398219 0.726934 B\n0.403587 0.601780 0.273064 B\n0.850800 0.768972 0.529428 B\n0.221569 0.773064 0.101779 B\n0.596414 0.398219 0.726934 B\n0.096414 0.226935 0.898219 B\n0.778432 0.226935 0.898219 B\n0.903587 0.773064 0.101779 B\n0.171290 0.623104 0.536474 B\n0.330868 0.376895 0.463525 B\n0.328712 0.963525 0.876894 B\n0.169132 0.036474 0.123105 B\n0.828711 0.376895 0.463524 B\n0.669133 0.623104 0.536473 B\n0.671289 0.036474 0.123105 B\n0.649203 0.970570 0.731026 B\n0.721569 0.601780 0.273064 B\n",
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"formula_full": "Li2 Al2 B28",
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{
"id": "jvasp-87203",
"created_at": "2022-09-04T14:36:08.256363Z",
"updated_at": "2022-09-04T14:36:08.256397Z",
"structure_string": "Sb16 Mo8 Se8\n1.0\n6.606681 0.000000 0.000000\n0.000000 6.598154 -0.493385\n0.000000 0.007967 18.654417\nSb Mo Se\n16 8 8\ndirect\n0.624724 0.923830 0.924830 Sb\n0.375276 0.076170 0.075170 Sb\n0.875276 0.923830 0.424830 Sb\n0.124913 0.923957 0.925103 Sb\n0.624913 0.076043 0.574897 Sb\n0.875087 0.076043 0.074897 Sb\n0.375087 0.923957 0.425103 Sb\n0.649801 0.795724 0.772393 Sb\n0.149801 0.204276 0.727607 Sb\n0.350199 0.204276 0.227607 Sb\n0.850199 0.795723 0.272393 Sb\n0.099731 0.795980 0.772615 Sb\n0.599731 0.204021 0.727385 Sb\n0.900269 0.204020 0.227385 Sb\n0.400269 0.795979 0.272615 Sb\n0.124724 0.076170 0.575170 Sb\n0.874673 0.672459 0.005750 Mo\n0.125326 0.327541 0.994251 Mo\n0.625326 0.672459 0.505750 Mo\n0.624494 0.327796 0.994357 Mo\n0.124494 0.672204 0.505643 Mo\n0.375505 0.672203 0.005643 Mo\n0.875505 0.327796 0.494357 Mo\n0.374674 0.327541 0.494251 Mo\n0.874824 0.410574 0.899452 Se\n0.374824 0.589426 0.600548 Se\n0.125176 0.589426 0.100548 Se\n0.625176 0.410574 0.399452 Se\n0.624987 0.588737 0.100682 Se\n0.124987 0.411262 0.399318 Se\n0.375013 0.411262 0.899318 Se\n0.875012 0.588738 0.600682 Se\n",
"nsites": 32,
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"elements": [
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"Mo",
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],
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"density": 6.835183593410832,
"density_atomic": 0.03935035393545958,
"volume": 813.207425084022,
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"formula_full": "Sb16 Mo8 Se8",
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{
"id": "jvasp-98991",
"created_at": "2022-09-04T14:35:59.091372Z",
"updated_at": "2022-09-04T14:35:59.091399Z",
"structure_string": "Ho8 Si4 Se4 O16\n1.0\n6.014057 0.000000 0.000000\n0.000000 6.918050 0.000000\n0.000000 0.000000 10.782173\nHo Si Se O\n8 4 4 16\ndirect\n0.132779 0.473336 0.250000 Ho\n0.867221 0.973336 0.250000 Ho\n0.867221 0.526664 0.750000 Ho\n0.392586 0.750000 0.000000 Ho\n0.392586 0.750000 0.500000 Ho\n0.607415 0.250000 0.000000 Ho\n0.607415 0.250000 0.500000 Ho\n0.132779 0.026664 0.750000 Ho\n0.112084 0.250000 0.000000 Si\n0.887916 0.750000 0.000000 Si\n0.887916 0.750000 0.500000 Si\n0.112084 0.250000 0.500000 Si\n0.423653 0.127262 0.250000 Se\n0.423653 0.372738 0.750000 Se\n0.576347 0.627262 0.250000 Se\n0.576347 0.872738 0.750000 Se\n0.276827 0.432752 0.031947 O\n0.944172 0.242060 0.121355 O\n0.944172 0.257940 0.878645 O\n0.944172 0.257940 0.621354 O\n0.944172 0.242060 0.378645 O\n0.055828 0.742060 0.378645 O\n0.055828 0.742060 0.121355 O\n0.276827 0.432752 0.468053 O\n0.276827 0.067248 0.531946 O\n0.723174 0.932752 0.031947 O\n0.723174 0.567248 0.968053 O\n0.723174 0.567248 0.531946 O\n0.723174 0.932752 0.468053 O\n0.276827 0.067248 0.968053 O\n0.055828 0.757940 0.621354 O\n0.055828 0.757940 0.878645 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Ho8 Si4 Se4 O16",
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},
{
"id": "jvasp-98509",
"created_at": "2022-09-04T14:36:04.338846Z",
"updated_at": "2022-09-04T14:36:04.338874Z",
"structure_string": "La8 Si4 O20\n1.0\n6.680385 0.000000 -2.241346\n0.000000 7.485735 0.000000\n0.026095 0.000000 9.363329\nLa Si O\n8 4 20\ndirect\n0.592772 0.847697 0.888603 La\n0.407228 0.152304 0.111397 La\n0.092772 0.652304 0.888603 La\n0.764861 0.376069 0.486042 La\n0.735139 0.876069 0.513957 La\n0.235139 0.623932 0.513957 La\n0.264861 0.123932 0.486042 La\n0.907228 0.347697 0.111397 La\n0.542661 0.418958 0.798758 Si\n0.957339 0.918958 0.201241 Si\n0.457339 0.581042 0.201241 Si\n0.042661 0.081042 0.798758 Si\n0.249585 0.962428 0.863284 O\n0.250415 0.462428 0.136716 O\n0.750415 0.037572 0.136716 O\n0.749585 0.537572 0.863284 O\n0.453657 0.874152 0.613894 O\n0.134042 0.068255 0.205838 O\n0.365958 0.568255 0.794162 O\n0.494224 0.365501 0.619197 O\n0.005775 0.865501 0.380803 O\n0.505776 0.634499 0.380802 O\n0.994225 0.134499 0.619197 O\n0.557287 0.247410 0.907153 O\n0.942713 0.747411 0.092846 O\n0.442713 0.752590 0.092846 O\n0.057287 0.252590 0.907154 O\n0.953657 0.625849 0.613894 O\n0.546343 0.125849 0.386106 O\n0.046343 0.374152 0.386106 O\n0.634042 0.431746 0.205838 O\n0.865958 0.931746 0.794161 O\n",
"nsites": 32,
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"elements": [
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"density": 5.468955168304684,
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"formula_full": "La8 Si4 O20",
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"spacegroup": 14
},
{
"id": "jvasp-98736",
"created_at": "2022-09-04T14:36:00.204870Z",
"updated_at": "2022-09-04T14:36:00.204899Z",
"structure_string": "Nd20 Ir12\n1.0\n6.590318 -0.000000 0.000000\n0.000000 11.226961 -0.000000\n-0.000000 0.000000 11.226961\nNd Ir\n20 12\ndirect\n0.118055 0.042096 0.340158 Nd\n0.500000 0.750000 0.250000 Nd\n0.500000 0.250000 0.750000 Nd\n0.000000 0.250000 0.750000 Nd\n0.000000 0.750000 0.250000 Nd\n0.618055 0.159842 0.457904 Nd\n0.618055 0.042096 0.159842 Nd\n0.618055 0.457904 0.340158 Nd\n0.881945 0.542096 0.840157 Nd\n0.881945 0.659842 0.542096 Nd\n0.618055 0.340158 0.042096 Nd\n0.881945 0.957904 0.659842 Nd\n0.381945 0.659842 0.957904 Nd\n0.381945 0.840157 0.542096 Nd\n0.381945 0.957904 0.840157 Nd\n0.381945 0.542096 0.659842 Nd\n0.118055 0.457904 0.159842 Nd\n0.118055 0.340158 0.457904 Nd\n0.118055 0.159842 0.042096 Nd\n0.881945 0.840157 0.957904 Nd\n0.118939 0.750000 0.750000 Ir\n0.381061 0.250000 0.250000 Ir\n0.750000 0.096303 0.903697 Ir\n0.750000 0.596303 0.096303 Ir\n0.750000 0.903697 0.403697 Ir\n0.250000 0.096303 0.596303 Ir\n0.250000 0.903697 0.096303 Ir\n0.250000 0.403697 0.903697 Ir\n0.250000 0.596303 0.403697 Ir\n0.618939 0.750000 0.750000 Ir\n0.750000 0.403697 0.596303 Ir\n0.881061 0.250000 0.250000 Ir\n",
"nsites": 32,
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"elements": [
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],
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"volume": 830.6743474172312,
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"formula_full": "Nd20 Ir12",
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"spacegroup": 130
},
{
"id": "jvasp-97998",
"created_at": "2022-09-04T14:35:57.019056Z",
"updated_at": "2022-09-04T14:35:57.019086Z",
"structure_string": "K4 P4 Se24\n1.0\n6.789450 0.000000 0.000000\n0.000000 11.189078 0.000000\n0.000000 0.000000 11.750679\nK P Se\n4 4 24\ndirect\n0.821901 0.353545 0.868405 K\n0.178099 0.853545 0.131595 K\n0.178099 0.353545 0.368405 K\n0.821901 0.853545 0.631595 K\n0.232610 0.657706 0.823108 P\n0.767390 0.157706 0.176892 P\n0.767390 0.657706 0.323108 P\n0.232610 0.157706 0.676892 P\n0.260722 0.137073 0.870085 Se\n0.260722 0.637073 0.629915 Se\n0.739278 0.137073 0.370085 Se\n0.732280 0.543266 0.599511 Se\n0.336746 0.478077 0.907598 Se\n0.267720 0.543266 0.099511 Se\n0.732280 0.043266 0.900489 Se\n0.739278 0.637073 0.129915 Se\n0.663254 0.978078 0.092402 Se\n0.267720 0.043266 0.400489 Se\n0.559561 0.804107 0.361729 Se\n0.937656 0.955272 0.376352 Se\n0.440439 0.804107 0.861729 Se\n0.559561 0.304107 0.138271 Se\n0.663254 0.478077 0.407598 Se\n0.062344 0.455271 0.623648 Se\n0.062344 0.955272 0.876352 Se\n0.937656 0.455271 0.123648 Se\n0.916156 0.186664 0.636618 Se\n0.083844 0.686664 0.363382 Se\n0.083844 0.186664 0.136618 Se\n0.916156 0.686664 0.863382 Se\n0.440439 0.304107 0.638271 Se\n0.336746 0.978078 0.592402 Se\n",
"nsites": 32,
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"elements": [
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],
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"volume": 892.6718881769659,
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"formula_full": "K4 P4 Se24",
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},
{
"id": "jvasp-97393",
"created_at": "2022-09-04T14:35:59.819125Z",
"updated_at": "2022-09-04T14:35:59.819153Z",
"structure_string": "Sn12 Te12 Ir8\n1.0\n9.491172 0.002070 0.007535\n0.007531 9.491169 0.007535\n0.002071 0.002070 9.491175\nSn Te Ir\n12 12 8\ndirect\n0.824097 0.340210 0.499673 Sn\n0.002060 0.676137 0.840676 Sn\n0.323862 0.159324 0.997940 Sn\n0.159324 0.997939 0.323862 Sn\n0.840676 0.002061 0.676138 Sn\n0.676137 0.840676 0.002060 Sn\n0.997939 0.323863 0.159324 Sn\n0.340210 0.499673 0.824097 Sn\n0.500327 0.175903 0.659790 Sn\n0.659789 0.500327 0.175903 Sn\n0.175903 0.659790 0.500327 Sn\n0.499673 0.824097 0.340210 Sn\n0.349971 0.497432 0.154016 Te\n0.000143 0.654226 0.150438 Te\n0.345773 0.849562 0.999857 Te\n0.849561 0.999857 0.345774 Te\n0.999857 0.345774 0.849562 Te\n0.497431 0.154016 0.349971 Te\n0.650029 0.502568 0.845984 Te\n0.154016 0.349971 0.497432 Te\n0.502568 0.845984 0.650029 Te\n0.654226 0.150438 0.000143 Te\n0.150438 0.000143 0.654227 Te\n0.845983 0.650029 0.502569 Te\n0.750125 0.750126 0.750126 Ir\n0.249032 0.248621 0.747592 Ir\n0.248621 0.747591 0.249032 Ir\n0.747591 0.249032 0.248622 Ir\n0.750968 0.751379 0.252409 Ir\n0.751378 0.252409 0.750969 Ir\n0.252409 0.750968 0.751379 Ir\n0.249874 0.249874 0.249875 Ir\n",
"nsites": 32,
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"elements": [
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"Te",
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],
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"density": 8.727106684075256,
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"volume": 854.9865954616564,
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"formula_full": "Sn12 Te12 Ir8",
"formula_reduced": "Sn3Te3Ir2",
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"spacegroup": 148
},
{
"id": "jvasp-97414",
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{
"id": "jvasp-88720",
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"updated_at": "2022-09-04T14:36:06.662186Z",
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"formula_full": "K11 Li1 Mn4 O16",
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{
"id": "jvasp-21527",
"created_at": "2022-09-04T14:35:59.617067Z",
"updated_at": "2022-09-04T14:35:59.617103Z",
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}