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{
"id": "jvasp-24321",
"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
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{
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"updated_at": "2022-09-04T14:37:43.827543Z",
"structure_string": "Li4 Nd4 Ge4 O16\n1.0\n5.144741 0.000000 0.000000\n-0.000000 5.423505 0.000000\n0.000000 0.000000 12.015636\nLi Nd Ge O\n4 4 4 16\ndirect\n0.500000 0.250000 0.734872 Li\n0.500000 0.750001 0.265128 Li\n0.000000 0.750001 0.765129 Li\n0.000000 0.250000 0.234872 Li\n0.500000 0.250000 0.386505 Nd\n0.500000 0.750001 0.613495 Nd\n0.000000 0.250000 0.886505 Nd\n0.000000 0.750001 0.113495 Nd\n0.000000 0.250000 0.609861 Ge\n0.000000 0.750001 0.390139 Ge\n0.500000 0.250000 0.109861 Ge\n0.500000 0.750001 0.890139 Ge\n0.750651 0.416931 0.042145 O\n0.750651 0.916931 0.957855 O\n0.177682 0.953561 0.296938 O\n0.249349 0.083070 0.042145 O\n0.250651 0.083070 0.542145 O\n0.822318 0.546440 0.296938 O\n0.749349 0.916931 0.457855 O\n0.250651 0.583070 0.457855 O\n0.322318 0.453561 0.203063 O\n0.822318 0.046440 0.703063 O\n0.677682 0.046440 0.203063 O\n0.677682 0.546440 0.796938 O\n0.749349 0.416931 0.542145 O\n0.249349 0.583070 0.957855 O\n0.322318 0.953561 0.796938 O\n0.177682 0.453561 0.703063 O\n",
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],
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"density_atomic": 0.08351561949992979,
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"formula_full": "Li4 Nd4 Ge4 O16",
"formula_reduced": "LiNdGeO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-40422",
"created_at": "2022-09-04T14:37:48.291363Z",
"updated_at": "2022-09-04T14:37:48.291382Z",
"structure_string": "K2 Y2 Si2 S8\n1.0\n0.000000 6.398444 -0.019695\n6.591049 0.000000 0.000000\n0.000000 -2.649828 -8.091114\nK Y Si S\n2 2 2 8\ndirect\n0.730603 0.979211 0.935228 K\n0.269396 0.479211 0.064771 K\n0.230228 0.497696 0.551004 Y\n0.769771 0.997696 0.448995 Y\n0.781776 0.462268 0.678927 Si\n0.218223 0.962268 0.321072 Si\n0.585104 0.462754 0.837330 S\n0.024208 0.227259 0.724647 S\n0.981841 0.728780 0.706828 S\n0.420897 0.909034 0.568989 S\n0.579102 0.409034 0.431010 S\n0.018157 0.228780 0.293171 S\n0.975791 0.727259 0.275352 S\n0.414895 0.962754 0.162669 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.7647570762268128,
"density_atomic": 0.04098766923116804,
"volume": 341.56614080788114,
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},
{
"id": "jvasp-57444",
"created_at": "2022-09-04T14:37:49.413460Z",
"updated_at": "2022-09-04T14:37:49.413479Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.672992 -4.629758 0.000000\n2.672992 4.629758 -0.000000\n0.000000 0.000000 11.089733\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n-0.000000 0.500000 0.166667 Al\n0.500000 -0.000000 0.500000 Al\n-0.000000 0.500000 0.666667 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.213666 0.815378 0.084606 O\n0.213666 0.398288 0.248727 O\n0.398288 0.184622 0.915394 O\n0.184622 0.398288 0.751273 O\n0.815378 0.601712 0.751273 O\n0.601712 0.786333 0.417939 O\n0.398288 0.213666 0.417939 O\n0.184621 0.786334 0.582061 O\n0.815378 0.213666 0.582061 O\n0.786334 0.184621 0.084606 O\n0.786333 0.601712 0.248727 O\n0.601712 0.815378 0.915394 O\n",
"nsites": 21,
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"formula_full": "Li3 Al3 Si3 O12",
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{
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"created_at": "2022-09-04T14:37:44.404396Z",
"updated_at": "2022-09-04T14:37:44.404411Z",
"structure_string": "Sm2 Mo2 Cl2 O8\n1.0\n6.200994 -0.000212 1.501898\n1.793357 5.936007 1.501898\n0.011467 0.008514 6.940336\nSm Mo Cl O\n2 2 2 8\ndirect\n0.221821 0.221820 0.889408 Sm\n0.778180 0.778181 0.110593 Sm\n0.637392 0.637391 0.730826 Mo\n0.362609 0.362609 0.269175 Mo\n0.010180 0.010179 0.239570 Cl\n0.989821 0.989821 0.760431 Cl\n0.116473 0.489530 0.152106 O\n0.706126 0.706126 0.468764 O\n0.460930 0.460929 0.793673 O\n0.293875 0.293874 0.531237 O\n0.539071 0.539071 0.206328 O\n0.510470 0.883527 0.847895 O\n0.883527 0.510470 0.847895 O\n0.489530 0.116473 0.152106 O\n",
"nsites": 14,
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"density_atomic": 0.05483489702809401,
"volume": 255.31186814898672,
"volume_molar": 10.98231434065542,
"formula_full": "Sm2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-24911",
"created_at": "2022-09-04T14:37:43.825430Z",
"updated_at": "2022-09-04T14:37:43.825456Z",
"structure_string": "Ca4 Ga4 B4 O16\n1.0\n5.896721 0.000000 0.000000\n0.000000 7.354268 -3.942112\n0.000000 -0.004292 8.822984\nCa Ga B O\n4 4 4 16\ndirect\n0.899702 0.448096 0.180885 Ca\n0.399703 0.732789 0.180885 Ca\n0.899702 0.551904 0.819115 Ca\n0.399703 0.267212 0.819115 Ca\n0.627509 0.224748 0.411633 Ga\n0.127509 0.813116 0.588367 Ga\n0.127509 0.186885 0.411633 Ga\n0.627509 0.775252 0.588367 Ga\n0.358463 0.651821 0.784710 B\n0.858463 0.132889 0.784710 B\n0.358463 0.348180 0.215290 B\n0.858463 0.867111 0.215290 B\n0.166564 0.719166 0.742595 O\n0.666564 0.023429 0.742594 O\n0.882780 0.309549 0.543644 O\n0.075887 0.064156 0.729602 O\n0.666564 0.976572 0.257406 O\n0.575886 0.334553 0.270398 O\n0.382780 0.234095 0.543643 O\n0.323095 0.428798 0.113533 O\n0.075887 0.935844 0.270398 O\n0.323095 0.571203 0.886467 O\n0.823095 0.315267 0.886467 O\n0.882780 0.690451 0.456357 O\n0.823095 0.684734 0.113533 O\n0.166564 0.280834 0.257406 O\n0.382780 0.765906 0.456357 O\n0.575886 0.665448 0.729602 O\n",
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"density_atomic": 0.07319910435761258,
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"formula_full": "Ca4 Ga4 B4 O16",
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},
{
"id": "jvasp-48301",
"created_at": "2022-09-04T14:36:55.158638Z",
"updated_at": "2022-09-04T14:36:55.158660Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
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],
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"density": 3.588217363993611,
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"volume": 146.0124825622045,
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"formula_full": "Li2 Fe2 P2 O8",
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},
{
"id": "jvasp-47472",
"created_at": "2022-09-04T14:36:58.893613Z",
"updated_at": "2022-09-04T14:36:58.893641Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n2.768720 4.040787 0.000000\n-2.768720 4.040787 0.000000\n0.000000 -0.000000 6.408696\nLi Cr P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.207950 0.207950 0.250000 Cr\n0.792051 0.792051 0.750000 Cr\n0.144603 0.144603 0.750000 P\n0.855397 0.855397 0.250000 P\n0.196866 0.740894 0.250000 O\n0.259107 0.803134 0.750000 O\n0.743704 0.743704 0.054623 O\n0.256297 0.256297 0.554624 O\n0.256297 0.256297 0.945377 O\n0.743704 0.743704 0.445377 O\n0.740894 0.196866 0.250000 O\n0.803134 0.259107 0.750000 O\n",
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"formula_full": "Li2 Cr2 P2 O8",
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},
{
"id": "jvasp-48298",
"created_at": "2022-09-04T14:36:45.537805Z",
"updated_at": "2022-09-04T14:36:45.537830Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.663432 -0.024818 0.008650\n0.085097 5.662847 0.008650\n2.786644 -2.846308 4.025991\nLi Co Ni O\n2 2 2 8\ndirect\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n0.213949 0.763556 0.022495 O\n0.239547 0.229285 0.968835 O\n0.241060 0.236444 0.522494 O\n0.239551 0.791618 0.531165 O\n0.760449 0.208382 0.468835 O\n0.758940 0.763555 0.477505 O\n0.760453 0.770715 0.031165 O\n0.786050 0.236444 0.977505 O\n",
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{
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"created_at": "2022-09-04T14:36:56.557734Z",
"updated_at": "2022-09-04T14:36:56.557764Z",
"structure_string": "In1 Ga1 Cu1 O4\n1.0\n3.359633 0.023887 7.911246\n1.629520 2.938090 7.911246\n0.040235 0.023887 8.594959\nIn Ga Cu O\n1 1 1 4\ndirect\n-0.000045 -0.000045 -0.000045 In\n0.212012 0.212012 0.212012 Ga\n0.785430 0.785432 0.785430 Cu\n0.874468 0.874470 0.874468 O\n0.133266 0.133266 0.133266 O\n0.706087 0.706089 0.706087 O\n0.288781 0.288782 0.288781 O\n",
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],
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"volume": 83.25089635847173,
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"formula_full": "In1 Ga1 Cu1 O4",
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},
{
"id": "jvasp-100343",
"created_at": "2022-09-04T14:36:38.470859Z",
"updated_at": "2022-09-04T14:36:38.470869Z",
"structure_string": "Sr1 Nd1 Al1 O4\n1.0\n3.612935 0.005783 -5.719809\n-0.297677 3.600655 -5.719809\n-0.005316 -0.005783 6.765314\nSr Nd Al O\n1 1 1 4\ndirect\n0.643772 0.643774 -0.000001 Sr\n0.359447 0.359448 -0.000001 Nd\n0.004276 0.004276 -0.000000 Al\n0.838927 0.838929 -0.000001 O\n0.165409 0.165409 -0.000000 O\n0.994080 0.494082 0.499998 O\n0.494080 0.994083 0.499999 O\n",
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"spacegroup": 107
},
{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
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],
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"volume": 404.38220722487614,
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"formula_full": "K2 Pr2 Si2 Se8",
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}
]
}