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{
"id": "jvasp-99114",
"created_at": "2022-09-04T14:35:56.904584Z",
"updated_at": "2022-09-04T14:35:56.904613Z",
"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n6.657046 0.059954 -0.498951\n-0.283739 6.622919 -2.408308\n0.108833 0.045357 7.490502\nNd P H C O\n2 2 10 2 14\ndirect\n0.868497 0.772483 0.059272 Nd\n0.131503 0.227517 0.940728 Nd\n0.330717 0.748318 0.981460 P\n0.669283 0.251682 0.018540 P\n0.439536 0.836529 0.562134 H\n0.714612 0.667856 0.622766 H\n0.532564 0.758543 0.362790 H\n0.560464 0.163471 0.437866 H\n0.285388 0.332144 0.377234 H\n0.835111 0.480453 0.658921 H\n0.605748 0.281331 0.201219 H\n0.164889 0.519547 0.341079 H\n0.467436 0.241456 0.637209 H\n0.394252 0.718669 0.798781 H\n0.934640 0.089548 0.498239 C\n0.065359 0.910452 0.501761 C\n0.817711 0.426366 0.034344 O\n0.824811 0.067982 0.349305 O\n0.518510 0.761408 0.112208 O\n0.559144 0.774153 0.498298 O\n0.481490 0.238592 0.887792 O\n0.199779 0.376002 0.284377 O\n0.946784 0.244280 0.646263 O\n0.182289 0.573634 0.965656 O\n0.203183 0.940244 0.042672 O\n0.175189 0.932018 0.650694 O\n0.796817 0.059756 0.957327 O\n0.053216 0.755720 0.353737 O\n0.800221 0.623998 0.715623 O\n0.440856 0.225847 0.501702 O\n",
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"formula_full": "Nd2 P2 H10 C2 O14",
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{
"id": "jvasp-48198",
"created_at": "2022-09-04T14:35:43.716772Z",
"updated_at": "2022-09-04T14:35:43.716789Z",
"structure_string": "Li4 Mn1 Sb2 W1 O12\n1.0\n-5.071118 0.001100 0.000752\n0.001141 -5.403141 -0.039549\n0.007487 0.582313 7.391134\nLi Mn Sb W O\n4 1 2 1 12\ndirect\n0.996971 0.444290 0.300323 Li\n0.499500 0.910546 0.772043 Li\n0.002088 0.565273 0.707722 Li\n0.498904 0.896710 0.309095 Li\n0.501485 0.492204 0.499035 Mn\n0.003460 0.006377 0.506325 Sb\n0.499828 0.486273 -0.001085 Sb\n-0.000801 -0.001514 0.006860 W\n0.683154 0.166922 0.929207 O\n0.816777 0.328896 0.554535 O\n0.166905 0.314434 0.066728 O\n0.630226 0.516663 0.251711 O\n0.372765 0.516528 0.746518 O\n0.132689 -0.002006 0.760455 O\n0.199714 0.691787 0.435534 O\n0.311161 0.820648 0.062049 O\n0.866435 0.005479 0.245129 O\n0.315342 0.197995 0.427195 O\n0.817075 0.690250 0.931724 O\n0.686323 0.809849 0.560083 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 5.759828073603108,
"density_atomic": 0.09881420425102108,
"volume": 202.4000512030975,
"volume_molar": 6.094407990881302,
"formula_full": "Li4 Mn1 Sb2 W1 O12",
"formula_reduced": "Li4MnSb2WO12",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 1
},
{
"id": "jvasp-63672",
"created_at": "2022-09-04T14:36:00.205730Z",
"updated_at": "2022-09-04T14:36:00.205758Z",
"structure_string": "Li8 Be6 As6 Cl2 O24\n1.0\n8.280110 0.000000 -0.000000\n0.000000 8.280110 0.000000\n0.000000 0.000000 8.280110\nLi Be As Cl O\n8 6 6 2 24\ndirect\n0.169530 0.169530 0.169530 Li\n0.830470 0.830470 0.169530 Li\n0.830470 0.169530 0.830470 Li\n0.169530 0.830470 0.830470 Li\n0.669530 0.669530 0.669530 Li\n0.330470 0.330470 0.669530 Li\n0.669530 0.330470 0.330470 Li\n0.330470 0.669530 0.330470 Li\n0.000000 0.500000 0.750000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.750000 0.000000 Be\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.000000 0.250000 As\n0.500000 0.000000 0.750000 As\n0.000000 0.750000 0.500000 As\n0.000000 0.250000 0.500000 As\n0.750000 0.500000 0.000000 As\n0.250000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.641448 0.097586 0.365924 O\n0.641448 0.902414 0.634076 O\n0.634076 0.358552 0.097586 O\n0.365924 0.358552 0.902414 O\n0.365924 0.641448 0.097586 O\n0.634076 0.641448 0.902414 O\n0.097586 0.634076 0.358552 O\n0.902414 0.365924 0.358552 O\n0.097586 0.365924 0.641448 O\n0.902414 0.634076 0.641448 O\n0.597586 0.858552 0.134076 O\n0.134076 0.402414 0.141448 O\n0.597586 0.141448 0.865924 O\n0.402414 0.141448 0.134076 O\n0.858552 0.134076 0.597586 O\n0.858552 0.865924 0.402414 O\n0.141448 0.865924 0.597586 O\n0.141448 0.134076 0.402414 O\n0.134076 0.597586 0.858552 O\n0.865924 0.402414 0.858552 O\n0.865924 0.597586 0.141448 O\n0.358552 0.902414 0.365924 O\n0.402414 0.858552 0.865924 O\n0.358552 0.097586 0.634076 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 2.966117019856718,
"density_atomic": 0.08103068543561757,
"volume": 567.6861765725654,
"volume_molar": 7.431926223535224,
"formula_full": "Li8 Be6 As6 Cl2 O24",
"formula_reduced": "Li4Be3As3ClO12",
"formula_anonymous": "AB3C3D4E12",
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{
"id": "jvasp-98330",
"created_at": "2022-09-04T14:35:52.279831Z",
"updated_at": "2022-09-04T14:35:52.279855Z",
"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.706138 0.013519 0.748200\n0.857457 7.597689 3.467082\n0.061282 -0.088358 9.700647\nCa Al H C O\n4 2 22 1 20\ndirect\n0.523471 0.117126 0.802988 Ca\n0.481223 0.883980 0.196058 Ca\n0.016522 0.619706 0.310569 Ca\n0.978684 0.378706 0.698460 Ca\n0.003949 0.997270 0.000696 Al\n0.495803 0.502730 0.504932 Al\n0.234570 0.997434 0.476865 H\n0.969964 0.973790 0.537771 H\n0.219584 0.502545 0.037017 H\n0.856936 0.526281 0.930998 H\n0.062202 0.632308 0.820861 H\n0.557210 0.140475 0.318995 H\n0.287388 0.213274 0.271915 H\n0.447797 0.863608 0.677218 H\n0.701750 0.784794 0.735292 H\n0.465601 0.482848 0.777063 H\n0.487677 0.506568 0.994526 H\n0.032005 0.011895 0.731286 H\n0.520647 0.512002 0.235197 H\n0.826829 0.735243 0.007110 H\n0.324418 0.774425 0.965523 H\n0.685149 0.217824 0.042138 H\n0.187649 0.257768 0.997193 H\n0.657825 0.771619 0.499202 H\n0.817091 0.288800 0.456942 H\n0.168544 0.722131 0.542015 H\n0.979296 0.001555 0.259447 H\n0.341435 0.237755 0.501986 H\n0.879638 0.323945 0.202206 C\n0.739956 0.407023 0.093889 O\n0.430565 0.571390 0.296795 O\n0.131176 0.929851 0.568200 O\n0.336158 0.560252 0.949551 O\n0.903870 0.602343 0.821632 O\n0.396450 0.104062 0.320554 O\n0.605775 0.894986 0.674319 O\n0.563158 0.431832 0.711368 O\n0.936184 0.065856 0.795615 O\n0.692067 0.111737 0.022232 O\n0.185322 0.610114 0.529947 O\n0.806002 0.390762 0.483307 O\n0.644255 0.717343 0.429330 O\n0.348863 0.287732 0.575669 O\n0.315231 0.887411 0.975031 O\n0.853115 0.784538 0.077833 O\n0.154567 0.211028 0.926160 O\n0.079149 0.383700 0.195912 O\n0.067250 0.929713 0.207185 O\n0.821989 0.184826 0.315963 O\n",
"nsites": 49,
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"elements": [
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"Al",
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"O"
],
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"density": 2.2379164133590663,
"density_atomic": 0.11617154145316609,
"volume": 421.79004760605744,
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"formula_full": "Ca4 Al2 H22 C1 O20",
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{
"id": "jvasp-48716",
"created_at": "2022-09-04T14:35:53.042754Z",
"updated_at": "2022-09-04T14:35:53.042774Z",
"structure_string": "Mn2 P2 H4 C2 O12\n1.0\n5.990732 0.000000 -0.010361\n-2.995366 7.488367 0.005180\n-2.069203 0.000000 5.146931\nMn P H C O\n2 2 4 2 12\ndirect\n0.194318 0.388638 0.500000 Mn\n0.805681 0.611363 0.500000 Mn\n0.330296 0.660591 0.000000 P\n0.669704 0.339409 0.000000 P\n0.179182 0.811351 0.180229 H\n0.632167 0.811351 0.819771 H\n0.367832 0.188650 0.180229 H\n0.820818 0.188650 0.819771 H\n0.102520 -0.000000 0.447799 C\n0.897480 -0.000000 0.552201 C\n0.816585 0.216260 -0.009773 O\n0.399674 0.216260 0.009773 O\n0.611226 0.448580 0.749840 O\n0.745973 0.849155 0.590062 O\n0.254027 0.150845 0.409937 O\n0.103181 0.849155 0.409937 O\n0.600326 0.783741 -0.009773 O\n0.183414 0.783741 0.009773 O\n0.162648 0.551420 0.749840 O\n0.837352 0.448580 0.250160 O\n0.388773 0.551420 0.250160 O\n0.896818 0.150845 0.590062 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 230.7348980586929,
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"formula_full": "Mn2 P2 H4 C2 O12",
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},
{
"id": "jvasp-95497",
"created_at": "2022-09-04T14:36:01.127151Z",
"updated_at": "2022-09-04T14:36:01.127172Z",
"structure_string": "Na2 Tb2 Mn2 W2 O12\n1.0\n5.307674 0.000000 -0.022787\n0.000000 5.449575 0.000000\n0.015067 0.000000 7.687482\nTb Na Mn W O\n2 2 2 2 12\ndirect\n0.736846 0.780054 0.499155 Tb\n0.263154 0.280054 0.500845 Tb\n0.755675 0.691216 0.998177 Na\n0.244325 0.191215 0.001823 Na\n0.247927 0.722740 0.751731 Mn\n0.752073 0.222740 0.248268 Mn\n0.240510 0.723018 0.231510 W\n0.759490 0.223017 0.768489 W\n0.050411 0.429046 0.780259 O\n0.045376 0.428215 0.218976 O\n0.316561 0.738634 -0.003870 O\n0.545601 0.509659 0.694634 O\n0.683438 0.238634 0.003870 O\n0.537795 0.514795 0.305211 O\n0.949589 0.929047 0.219740 O\n0.462205 0.014794 0.694788 O\n0.841554 0.198228 0.501331 O\n0.954624 0.928215 0.781023 O\n0.454399 0.009659 0.305365 O\n0.158446 0.698228 0.498669 O\n",
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"density_atomic": 0.0899446539108133,
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"volume_molar": 6.695384881875685,
"formula_full": "Na2 Tb2 Mn2 W2 O12",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 4
},
{
"id": "jvasp-106122",
"created_at": "2022-09-04T14:36:01.450594Z",
"updated_at": "2022-09-04T14:36:01.450619Z",
"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n4.651139 0.000000 2.685336\n1.550380 4.385136 2.685336\n-0.000000 0.000000 5.370673\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500001 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.749610 0.749610 0.250391 O\n0.250390 0.749610 0.250390 O\n0.749610 0.250391 0.250391 O\n0.250390 0.250391 0.749610 O\n0.749610 0.250391 0.749610 O\n0.250390 0.749610 0.749610 O\n",
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{
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"created_at": "2022-09-04T14:36:01.544439Z",
"updated_at": "2022-09-04T14:36:01.544465Z",
"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n6.344425 0.029146 -0.444981\n-0.114503 6.082203 -1.844057\n0.009673 -0.023519 6.594730\nCa V P H O\n1 2 2 8 14\ndirect\n0.535537 0.469472 0.153661 Ca\n0.832043 0.504602 0.705336 V\n0.320025 0.935345 0.519222 V\n0.330342 0.468336 0.623837 P\n0.830378 0.969095 0.607603 P\n0.709269 -0.002777 -0.012156 H\n0.685924 0.064695 0.241597 H\n0.175918 0.182026 0.975046 H\n0.184051 0.252203 0.230986 H\n0.419923 0.910278 0.100900 H\n0.919702 0.716665 0.202054 H\n0.979698 0.470195 0.092458 H\n0.226463 0.741913 0.017627 H\n0.008401 0.891229 0.452247 O\n0.326080 0.806708 0.143227 O\n0.872426 0.585761 0.080786 O\n0.626236 0.934569 0.456748 O\n0.819090 0.834545 0.769467 O\n0.862741 0.209436 0.744395 O\n0.787079 0.444123 0.447844 O\n0.296547 0.231414 0.472247 O\n0.142445 0.546099 0.761734 O\n0.357359 0.610337 0.471747 O\n0.323479 0.009211 0.776478 O\n0.177004 0.308945 0.105063 O\n0.527147 0.488188 0.782679 O\n0.629083 0.089188 0.107465 O\n",
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"formula_full": "Ca1 V2 P2 H8 O14",
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{
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"created_at": "2022-09-04T14:35:50.690076Z",
"updated_at": "2022-09-04T14:35:50.690102Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
"nsites": 36,
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"elements": [
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],
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"volume": 359.2388590117253,
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"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
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"spacegroup": 14
},
{
"id": "jvasp-95258",
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