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{
"id": "jvasp-112226",
"created_at": "2022-09-04T14:38:47.094355Z",
"updated_at": "2022-09-04T14:38:47.094383Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.458785 0.009547 1.047205\n1.988753 5.688275 1.486717\n0.022947 0.106359 9.908167\nSn H C Cl\n2 8 4 4\ndirect\n0.986089 0.787787 0.268011 Sn\n0.015504 0.287552 0.767954 Sn\n0.644504 0.600999 0.585535 H\n0.775838 0.973836 0.950362 H\n0.225761 0.101490 0.085595 H\n0.357100 0.474298 0.450412 H\n0.127164 0.735853 0.523786 H\n0.670392 0.235604 0.023624 H\n0.331192 0.839719 0.012339 H\n0.874473 0.339435 0.512177 H\n0.883332 0.478754 0.559098 C\n0.118273 0.596550 0.476858 C\n0.865655 0.096350 0.976802 C\n0.135939 0.978978 0.059159 C\n0.213723 0.554205 0.837710 Cl\n0.549920 0.020991 0.698243 Cl\n0.451664 0.054331 0.337721 Cl\n0.787883 0.521131 0.198245 Cl\n",
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{
"id": "jvasp-116548",
"created_at": "2022-09-04T14:38:42.144320Z",
"updated_at": "2022-09-04T14:38:42.144349Z",
"structure_string": "La6 Al2 Cd2 S14\n1.0\n10.240509 -0.000000 0.000000\n-5.120254 8.868541 0.000000\n-0.000000 -0.000000 6.173018\nLa Al Cd S\n6 2 2 14\ndirect\n0.236159 0.376791 0.269630 La\n0.623209 0.859368 0.269630 La\n0.140632 0.763841 0.269630 La\n0.763841 0.623209 0.769630 La\n0.376791 0.140632 0.769630 La\n0.859368 0.236159 0.769630 La\n0.333334 0.666667 0.848866 Al\n0.666667 0.333333 0.348866 Al\n0.000000 0.000000 0.496328 Cd\n0.000000 0.000000 -0.003673 Cd\n0.580542 0.101358 0.496686 S\n0.520816 0.419458 0.496686 S\n0.898642 0.479184 0.496686 S\n0.419458 0.898642 0.996686 S\n0.479184 0.580542 0.996686 S\n0.101358 0.520816 0.996686 S\n0.747287 0.903475 0.729297 S\n0.252714 0.096525 0.229297 S\n0.843812 0.747286 0.229297 S\n0.096525 0.843812 0.729297 S\n0.333334 0.666667 0.485986 S\n0.156188 0.252714 0.729297 S\n0.903475 0.156188 0.229297 S\n0.666667 0.333333 0.985987 S\n",
"nsites": 24,
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"formula_full": "La6 Al2 Cd2 S14",
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{
"id": "jvasp-57817",
"created_at": "2022-09-04T14:38:32.915557Z",
"updated_at": "2022-09-04T14:38:32.915579Z",
"structure_string": "Ag2 Bi4 S6 Cl2\n1.0\n0.000000 7.816090 0.019791\n4.026303 0.000000 0.000000\n0.000000 -2.449080 -10.570288\nAg Bi S Cl\n2 4 6 2\ndirect\n0.941323 0.250000 0.591720 Ag\n0.058677 0.749999 0.408280 Ag\n0.462156 0.250000 0.656699 Bi\n0.537844 0.749999 0.343301 Bi\n0.187169 0.749999 0.925231 Bi\n0.812831 0.250000 0.074770 Bi\n0.956583 0.250000 0.851334 S\n0.683721 0.749999 0.587375 S\n0.316279 0.250000 0.412626 S\n0.043418 0.749999 0.148667 S\n0.199273 0.749999 0.661033 S\n0.800727 0.250000 0.338967 S\n0.406409 0.250000 0.101377 Cl\n0.593592 0.749999 0.898623 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.042111437999301574,
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"formula_full": "Ag2 Bi4 S6 Cl2",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 11
},
{
"id": "jvasp-57532",
"created_at": "2022-09-04T14:38:32.211530Z",
"updated_at": "2022-09-04T14:38:32.211551Z",
"structure_string": "Na4 Sr1 Si3 O9\n1.0\n6.186034 0.034304 -2.161506\n-3.065092 5.498856 -2.297861\n-0.028873 -0.063238 6.655884\nNa Sr Si O\n4 1 3 9\ndirect\n0.498635 0.498635 -0.002731 Na\n0.531288 0.031288 0.062576 Na\n0.458769 0.457536 0.479190 Na\n0.020421 0.021654 0.479190 Na\n0.984060 0.484060 0.968119 Sr\n0.492936 0.963503 0.531533 Si\n0.959265 0.959264 0.918529 Si\n0.038597 0.568032 0.531534 Si\n0.763287 0.001077 0.720164 O\n0.218431 0.208772 0.061738 O\n0.515908 0.229878 0.642897 O\n0.956877 0.719087 0.720164 O\n0.126990 0.413019 0.642897 O\n0.821582 0.435615 0.249224 O\n0.290002 0.790001 0.580003 O\n0.427643 0.813610 0.249225 O\n0.843307 0.852966 0.061737 O\n",
"nsites": 17,
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"elements": [
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"density_atomic": 0.07540530072748537,
"volume": 225.44834164163035,
"volume_molar": 7.986362632202749,
"formula_full": "Na4 Sr1 Si3 O9",
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{
"id": "jvasp-24241",
"created_at": "2022-09-04T14:38:32.418633Z",
"updated_at": "2022-09-04T14:38:32.418650Z",
"structure_string": "K2 Li6 Pb2 O8\n1.0\n-5.945894 0.011567 -0.008287\n-0.178532 -5.976161 0.032738\n2.154909 1.967301 6.315576\nK Li Pb O\n2 6 2 8\ndirect\n0.510631 0.990885 0.250460 K\n0.489368 0.009115 0.749540 K\n0.051394 0.126934 0.906605 Li\n0.948605 0.873066 0.093395 Li\n0.681883 0.459196 0.153802 Li\n0.064498 0.165351 0.447043 Li\n0.935501 0.834649 0.552957 Li\n0.318116 0.540804 0.846199 Li\n0.241314 0.494525 0.295033 Pb\n0.758685 0.505475 0.704968 Pb\n0.359504 0.361582 0.566709 O\n0.879754 0.168000 0.633405 O\n0.120245 0.832000 0.366595 O\n0.656097 0.673791 0.973183 O\n0.343902 0.326209 0.026818 O\n0.065461 0.769228 0.835324 O\n0.934538 0.230772 0.164676 O\n0.640495 0.638418 0.433292 O\n",
"nsites": 18,
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"elements": [
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"O"
],
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"density": 4.893775042350554,
"density_atomic": 0.08010385981197415,
"volume": 224.7082730126983,
"volume_molar": 7.51791583343877,
"formula_full": "K2 Li6 Pb2 O8",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 2
},
{
"id": "jvasp-26092",
"created_at": "2022-09-04T14:38:32.218021Z",
"updated_at": "2022-09-04T14:38:32.218056Z",
"structure_string": "Ti12 Al8 Ni4 N4\n1.0\n6.974068 -0.000000 4.026480\n2.324689 6.575215 4.026480\n0.000000 0.000000 8.052959\nTi Al Ni N\n12 8 4 4\ndirect\n0.809096 0.440904 0.440905 Ti\n0.559096 0.559095 0.190905 Ti\n0.190905 0.190905 0.559095 Ti\n0.559096 0.190905 0.190905 Ti\n0.559096 0.190905 0.559095 Ti\n0.190905 0.559095 0.190905 Ti\n0.440905 0.809095 0.440905 Ti\n0.440905 0.440904 0.809095 Ti\n0.809096 0.809095 0.440905 Ti\n0.809096 0.440904 0.809095 Ti\n0.190905 0.559095 0.559096 Ti\n0.440905 0.809095 0.809096 Ti\n0.791946 0.791945 0.791946 Al\n0.208054 0.208054 0.875839 Al\n0.208054 0.875838 0.208054 Al\n0.875839 0.208054 0.208054 Al\n0.791946 0.791945 0.124161 Al\n0.124162 0.791945 0.791946 Al\n0.208054 0.208054 0.208054 Al\n0.791946 0.124161 0.791946 Al\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0758239504524616,
"volume": 369.2764599169073,
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"formula_full": "Ti12 Al8 Ni4 N4",
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"formula_anonymous": "ABC2D3",
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},
{
"id": "jvasp-44393",
"created_at": "2022-09-04T14:38:30.793809Z",
"updated_at": "2022-09-04T14:38:30.793834Z",
"structure_string": "Li4 Ni6 Sb2 O16\n1.0\n2.910403 -5.040967 -0.000000\n2.910403 5.040967 -0.000000\n-0.000000 0.000000 9.513782\nLi Ni Sb O\n4 6 2 16\ndirect\n0.666667 0.333332 0.096211 Li\n0.000000 0.000000 0.010021 Li\n0.000000 0.000000 0.510021 Li\n0.333332 0.666667 0.596211 Li\n0.163628 0.338426 0.285504 Ni\n0.174798 0.836372 0.285504 Ni\n0.661573 0.825201 0.285504 Ni\n0.825201 0.661573 0.785504 Ni\n0.338426 0.163628 0.785504 Ni\n0.836372 0.174798 0.785504 Ni\n0.666667 0.333332 0.511909 Sb\n0.333332 0.666667 0.011909 Sb\n0.178727 0.855828 0.906792 O\n0.144171 0.322898 0.906792 O\n0.333332 0.666667 0.379860 O\n0.510825 0.969916 0.156927 O\n0.030083 0.540910 0.156927 O\n0.855828 0.178727 0.406792 O\n0.969916 0.510825 0.656927 O\n0.489173 0.459089 0.656927 O\n0.821272 0.677100 0.406792 O\n0.000000 0.000000 0.200430 O\n0.000000 0.000000 0.700430 O\n0.666667 0.333332 0.879860 O\n0.459089 0.489173 0.156927 O\n0.322898 0.144171 0.406792 O\n0.540910 0.030083 0.656927 O\n0.677100 0.821272 0.906792 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10030159891076301,
"volume": 279.1580623247215,
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"formula_full": "Li4 Ni6 Sb2 O16",
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"spacegroup": 159
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{
"id": "jvasp-110660",
"created_at": "2022-09-04T14:38:36.529598Z",
"updated_at": "2022-09-04T14:38:36.529632Z",
"structure_string": "K2 Na1 Nd1 Br6\n1.0\n6.941896 -0.000000 4.007905\n2.313965 6.544882 4.007905\n-0.000000 -0.000000 8.015811\nK Na Nd Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748127 0.251873 0.251874 Br\n0.251874 0.251873 0.748127 Br\n0.251874 0.748126 0.748127 Br\n0.251874 0.748126 0.251874 Br\n0.748127 0.251873 0.748127 Br\n0.748128 0.748126 0.251874 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.3049985073324493,
"density_atomic": 0.02745823435659587,
"volume": 364.189476647753,
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"formula_full": "K2 Na1 Nd1 Br6",
"formula_reduced": "K2NaNdBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-111141",
"created_at": "2022-09-04T14:38:46.906058Z",
"updated_at": "2022-09-04T14:38:46.906078Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n4.749770 -0.064986 -3.829413\n-1.126423 4.614728 -3.829413\n0.051754 0.064986 6.100987\nTi Zn Bi O\n1 1 2 6\ndirect\n0.802033 0.802032 0.000001 Ti\n0.270124 0.270124 0.000000 Zn\n0.003579 0.503580 0.500001 Bi\n0.503579 0.003579 0.500000 Bi\n0.072601 0.072601 0.000000 O\n0.615599 0.615599 0.000001 O\n0.611546 0.110191 -0.000000 O\n0.611546 0.611546 0.501355 O\n0.110192 0.611546 0.000001 O\n0.110192 0.110192 0.498646 O\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.07370820833352684,
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"formula_full": "Ti1 Zn1 Bi2 O6",
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"spacegroup": 107
},
{
"id": "jvasp-112229",
"created_at": "2022-09-04T14:38:47.096501Z",
"updated_at": "2022-09-04T14:38:47.096531Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.315193 0.023491 -0.170052\n-1.674441 4.316298 -0.420864\n-0.307325 -0.007545 18.768178\nSn H C F\n2 24 12 4\ndirect\n0.409675 0.803358 0.471347 Sn\n0.980377 0.807029 0.962030 Sn\n0.036646 0.516338 0.072399 H\n0.724720 0.677027 0.087815 H\n0.145659 0.187259 0.131784 H\n0.471192 0.082954 0.099262 H\n0.836617 0.750143 0.610788 H\n0.778067 0.244240 0.567653 H\n0.366297 0.117826 0.593599 H\n0.679961 0.190083 0.722378 H\n0.060370 0.262927 0.684467 H\n0.096688 0.778102 0.735644 H\n0.149122 0.098708 0.798606 H\n0.448965 0.669723 0.645998 H\n0.398313 0.700071 0.187595 H\n0.057585 0.782375 0.218889 H\n0.820591 0.227354 0.353606 H\n0.762822 0.867782 0.304541 H\n0.192122 0.018903 0.367485 H\n0.500244 0.545269 0.762252 H\n0.183443 0.646881 0.334332 H\n0.557052 0.864118 0.825563 H\n0.005274 0.478348 0.840634 H\n0.603766 0.355588 0.871921 H\n0.762933 0.264923 0.224323 H\n0.424053 0.319400 0.264600 H\n0.845455 0.076707 0.700849 C\n0.234092 -0.007327 0.123530 C\n0.566835 0.040044 0.577600 C\n0.668676 0.859462 0.632865 C\n0.979766 0.728796 0.073216 C\n0.965185 0.921114 0.759849 C\n0.686980 0.721508 0.800872 C\n0.638404 0.030424 0.319290 C\n0.536771 0.145204 0.250339 C\n0.806191 0.556117 0.857338 C\n0.343292 0.874952 0.360824 C\n0.297031 0.886495 0.196379 C\n0.505696 0.900175 0.962414 F\n0.871503 0.708772 0.468859 F\n0.232978 0.343503 0.478488 F\n0.146915 0.269670 0.958255 F\n",
"nsites": 42,
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"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-54943",
"created_at": "2022-09-04T14:38:32.486440Z",
"updated_at": "2022-09-04T14:38:32.486456Z",
"structure_string": "Pr6 Cu2 Ge2 Se14\n1.0\n5.338457 -9.246478 0.000000\n5.338457 9.246478 0.000000\n0.000000 0.000000 6.152957\nPr Cu Ge Se\n6 2 2 14\ndirect\n0.774889 0.130909 0.748438 Pr\n0.356020 0.225111 0.748438 Pr\n0.869091 0.643980 0.748438 Pr\n0.130909 0.356020 0.248437 Pr\n0.643980 0.774889 0.248437 Pr\n0.225111 0.869091 0.248437 Pr\n0.000000 0.000000 0.219830 Cu\n0.000000 0.000000 0.719830 Cu\n0.333333 0.666667 0.830957 Ge\n0.666667 0.333333 0.330957 Ge\n0.743002 0.837978 0.730801 Se\n0.481261 0.902495 0.989027 Se\n0.905025 0.743002 0.230801 Se\n0.902495 0.421235 0.489027 Se\n0.518740 0.097506 0.489027 Se\n0.097506 0.578765 0.989027 Se\n0.094976 0.256998 0.730801 Se\n0.162023 0.905025 0.730801 Se\n0.666667 0.333333 0.948219 Se\n0.421235 0.518740 0.989027 Se\n0.837978 0.094976 0.230801 Se\n0.256998 0.162023 0.230801 Se\n0.333333 0.666667 0.448218 Se\n0.578765 0.481261 0.489027 Se\n",
"nsites": 24,
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"elements": [
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"formula_full": "Pr6 Cu2 Ge2 Se14",
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{
"id": "jvasp-9482",
"created_at": "2022-09-04T14:38:30.958896Z",
"updated_at": "2022-09-04T14:38:30.958912Z",
"structure_string": "Mg2 Ti2 P2 O10\n1.0\n5.106329 -0.181184 0.048630\n-1.281940 5.326405 -0.011315\n-1.464244 -2.053285 6.478461\nMg Ti P O\n2 2 2 10\ndirect\n0.346711 0.226702 0.804002 Mg\n0.678073 0.852732 0.325331 Mg\n0.011469 0.503663 0.500140 Ti\n-0.011686 0.496082 0.008141 Ti\n0.692410 0.831929 0.744603 P\n0.311313 0.143980 0.253215 P\n0.671773 0.625189 0.863000 O\n0.972874 0.882648 0.676588 O\n0.299730 0.314213 0.103727 O\n0.051094 0.136221 0.340469 O\n0.582551 0.242218 0.433996 O\n0.312261 0.863874 0.135681 O\n0.451321 0.731979 0.540218 O\n0.675911 0.098167 0.876123 O\n0.874855 0.586741 0.256492 O\n0.097271 0.433666 0.754748 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"P",
"O"
],
"chemical_system": "Mg-O-P-Ti",
"density": 3.4739301796025743,
"density_atomic": 0.09138443173291647,
"volume": 175.08452694395686,
"volume_molar": 6.589897913465755,
"formula_full": "Mg2 Ti2 P2 O10",
"formula_reduced": "MgTiPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.278112547916667,
"spacegroup": 1
}
]
}