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{
"id": "jvasp-98769",
"created_at": "2022-09-04T14:35:40.762844Z",
"updated_at": "2022-09-04T14:35:40.762869Z",
"structure_string": "Te2 S8 N8 Cl8\n1.0\n7.035868 0.027496 1.088873\n1.245859 8.719087 0.788060\n0.033325 0.015588 8.842756\nTe S N Cl\n2 8 8 8\ndirect\n0.577211 0.697552 0.949123 Te\n0.077211 0.949123 0.697552 Te\n0.029056 0.496339 0.963394 S\n0.882194 0.242908 0.170299 S\n0.910734 0.707540 0.186669 S\n0.410734 0.186670 0.707540 S\n0.382194 0.170299 0.242907 S\n0.261222 0.411860 0.467774 S\n0.761222 0.467775 0.411860 S\n0.529057 0.963394 0.496338 S\n0.009231 0.329214 0.041195 N\n0.350996 0.040427 0.626311 N\n0.351939 0.344768 0.613683 N\n0.851939 0.613684 0.344768 N\n0.245463 0.299755 0.339829 N\n0.850997 0.626311 0.040426 N\n0.509230 0.041195 0.329214 N\n0.745463 0.339830 0.299754 N\n0.308498 0.697732 0.674393 Cl\n0.172611 0.954244 0.964543 Cl\n0.928411 0.223434 0.697462 Cl\n0.808499 0.674393 0.697731 Cl\n0.049580 0.951293 0.417487 Cl\n0.428412 0.697463 0.223434 Cl\n0.549580 0.417487 0.951293 Cl\n0.672611 0.964544 0.954243 Cl\n",
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{
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"structure_string": "Dy3 Mn3 Ga2 Si1\n1.0\n3.516819 -6.091309 0.000000\n3.516819 6.091309 0.000000\n0.000000 0.000000 3.941765\nDy Mn Ga Si\n3 3 2 1\ndirect\n0.407886 0.000000 0.000000 Dy\n0.592114 0.592114 0.000000 Dy\n0.000000 0.407886 0.000000 Dy\n0.218326 0.218326 0.500001 Mn\n0.000000 0.781675 0.500001 Mn\n0.781675 0.000000 0.500001 Mn\n0.666667 0.333333 0.500001 Ga\n0.333333 0.666667 0.500001 Ga\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Dy3 Mn3 Ga2 Si1",
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{
"id": "jvasp-91726",
"created_at": "2022-09-04T14:35:46.937898Z",
"updated_at": "2022-09-04T14:35:46.937932Z",
"structure_string": "Ba2 Co2 S2 O2\n1.0\n-3.953868 0.000000 0.000000\n-0.000000 -0.000000 -6.107853\n1.976934 -6.341684 -0.000000\nBa Co S O\n2 2 2 2\ndirect\n0.615075 0.750000 0.230150 Ba\n0.384926 0.250000 0.769850 Ba\n0.907441 0.750000 0.814879 Co\n0.092560 0.250000 0.185121 Co\n0.314418 0.750000 0.628835 S\n0.685583 0.250000 0.371165 S\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"volume": 153.14941429244215,
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"formula_full": "Ba2 Co2 S2 O2",
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},
{
"id": "jvasp-98090",
"created_at": "2022-09-04T14:35:45.029467Z",
"updated_at": "2022-09-04T14:35:45.029491Z",
"structure_string": "K8 Mn4 P8 O28\n1.0\n5.510790 0.000000 0.000000\n0.000000 9.296747 -2.355718\n0.000000 0.016487 12.576410\nK Mn P O\n8 4 8 28\ndirect\n0.739058 0.371039 0.854266 K\n0.760942 0.871039 0.354266 K\n0.279196 0.358335 0.320522 K\n0.260942 0.628961 0.145734 K\n0.720804 0.641665 0.679478 K\n0.239058 0.128961 0.645734 K\n0.220804 0.858336 0.820522 K\n0.779196 0.141665 0.179478 K\n0.759990 0.747942 0.981749 Mn\n0.259990 0.752059 0.518251 Mn\n0.740010 0.247941 0.481749 Mn\n0.240010 0.252059 0.018251 Mn\n0.254478 0.033776 0.362843 P\n0.282324 0.943629 0.119522 P\n0.717676 0.056372 0.880477 P\n0.217676 0.443629 0.619523 P\n0.782324 0.556372 0.380477 P\n0.754478 0.466224 0.137157 P\n0.745522 0.966225 0.637157 P\n0.245522 0.533776 0.862843 P\n0.694459 0.575666 0.258593 O\n0.194459 0.924335 0.241407 O\n0.736209 0.070575 0.563136 O\n0.462424 0.635826 0.883036 O\n0.236209 0.429426 0.936864 O\n0.263791 0.929426 0.436864 O\n0.305541 0.424335 0.741407 O\n0.401644 0.351207 0.543347 O\n0.540351 0.880897 0.107304 O\n0.598356 0.648794 0.456652 O\n0.459648 0.119104 0.892696 O\n0.003229 0.607334 0.852865 O\n0.772288 0.395469 0.374192 O\n0.959648 0.380897 0.607304 O\n0.227712 0.604531 0.625808 O\n0.098356 0.851207 0.043347 O\n0.805541 0.075666 0.758593 O\n-0.003229 0.392667 0.147135 O\n0.727712 0.895470 0.874192 O\n0.763791 0.570575 0.063136 O\n0.272288 0.104531 0.125808 O\n0.040351 0.619104 0.392696 O\n0.537576 0.364174 0.116964 O\n0.037576 0.135826 0.383036 O\n0.503229 0.892667 0.647135 O\n0.962424 0.864175 0.616964 O\n0.496771 0.107333 0.352865 O\n0.901644 0.148794 0.956653 O\n",
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"formula_full": "K8 Mn4 P8 O28",
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{
"id": "jvasp-98167",
"created_at": "2022-09-04T14:35:41.507647Z",
"updated_at": "2022-09-04T14:35:41.507675Z",
"structure_string": "Fe2 H16 Cl4 O8\n1.0\n5.464512 0.000000 -2.092345\n0.000000 6.906605 0.000000\n-0.001212 0.000000 8.409228\nFe H Cl O\n2 16 4 8\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.370422 0.770902 -0.001049 H\n0.629578 0.270902 0.501048 H\n0.629578 0.229099 0.001048 H\n0.372138 0.774571 0.185264 H\n0.627862 0.274570 0.314735 H\n0.627862 0.225430 0.814735 H\n0.372138 0.725430 0.685265 H\n0.370422 0.729099 0.498952 H\n0.109491 0.426615 0.206600 H\n0.109491 0.073385 0.706600 H\n0.890509 0.573385 0.793400 H\n0.112676 0.073087 0.348035 H\n0.887324 0.573087 0.151965 H\n0.887324 0.926914 0.651965 H\n0.112676 0.426913 0.848035 H\n0.890509 0.926616 0.293400 H\n0.323136 0.262617 0.080268 Cl\n0.676864 0.762618 0.419731 Cl\n0.676864 0.737383 0.919732 Cl\n0.323136 0.237383 0.580268 Cl\n0.739514 0.280603 0.435146 O\n0.001359 0.500460 0.750206 O\n0.998641 0.000459 0.749794 O\n0.998641 0.499541 0.249794 O\n0.001359 0.999541 0.250206 O\n0.260486 0.719397 0.564853 O\n0.739514 0.219397 0.935147 O\n0.260485 0.780604 0.064853 O\n",
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"formula_full": "Fe2 H16 Cl4 O8",
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},
{
"id": "jvasp-48745",
"created_at": "2022-09-04T14:35:44.424548Z",
"updated_at": "2022-09-04T14:35:44.424561Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n5.067757 -0.093366 0.000000\n1.910724 4.694679 0.000000\n0.000000 -0.000000 6.310575\nLi V Cu O\n2 2 2 8\ndirect\n0.332143 0.332143 0.750001 Li\n0.667857 0.667857 0.250000 Li\n0.350623 0.350623 0.250000 V\n0.649377 0.649376 0.750001 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.233983 0.233983 0.025103 O\n0.233983 0.233983 0.474898 O\n0.241305 0.722244 0.250000 O\n0.277755 0.758695 0.750001 O\n0.722245 0.241305 0.250000 O\n0.758695 0.277755 0.750001 O\n0.766017 0.766017 0.974898 O\n0.766017 0.766017 0.525103 O\n",
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],
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"density_atomic": 0.09255354967653236,
"volume": 151.26378241492563,
"volume_molar": 6.50665563994782,
"formula_full": "Li2 V2 Cu2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-60794",
"created_at": "2022-09-04T14:35:42.955238Z",
"updated_at": "2022-09-04T14:35:42.955270Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n2.132107 4.557572 0.013859\n-2.132107 4.557572 0.013859\n0.000000 0.378571 6.328609\nCa B H N\n1 2 10 2\ndirect\n0.600110 0.399889 0.000000 Ca\n0.256644 0.085991 0.784243 B\n0.914008 0.743355 0.215758 B\n0.007884 0.144694 0.696331 H\n0.855306 -0.007885 0.303669 H\n0.212318 0.485795 0.257484 H\n0.514205 0.787681 0.742516 H\n0.199586 0.093455 0.979658 H\n0.906544 0.800414 0.020342 H\n0.476161 0.255030 0.578294 H\n0.744970 0.523839 0.421706 H\n0.419583 0.891094 0.316210 H\n0.108906 0.580417 0.683791 H\n0.330713 0.332943 0.716280 N\n0.667056 0.669286 0.283721 N\n",
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{
"id": "jvasp-86180",
"created_at": "2022-09-04T14:35:46.591822Z",
"updated_at": "2022-09-04T14:35:46.591842Z",
"structure_string": "Cd2 Os1 C6 N6\n1.0\n6.381253 0.000000 0.000000\n-3.190626 5.526327 0.000000\n0.000000 0.000000 6.676646\nCd Os C N\n2 1 6 6\ndirect\n0.333333 0.666667 0.500073 Cd\n0.666667 0.333333 0.499928 Cd\n0.000000 0.000000 0.000000 Os\n0.999958 0.748627 0.816273 C\n0.251373 0.251332 0.816273 C\n0.748668 0.000042 0.816273 C\n0.251331 0.999959 0.183728 C\n0.748626 0.748669 0.183728 C\n0.000042 0.251374 0.183728 C\n0.612035 0.612082 0.303350 N\n0.000046 0.387965 0.303350 N\n0.612081 0.000046 0.696651 N\n0.387918 0.999955 0.303350 N\n0.999953 0.612036 0.696651 N\n0.387964 0.387919 0.696651 N\n",
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{
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"created_at": "2022-09-04T14:35:42.966709Z",
"updated_at": "2022-09-04T14:35:42.966739Z",
"structure_string": "Hg4 H4 Cl4 O16\n1.0\n4.726908 -0.000000 0.000000\n-0.000000 7.232356 0.000000\n0.000000 0.000000 11.391839\nHg H Cl O\n4 4 4 16\ndirect\n0.435811 0.000000 0.750000 Hg\n0.564189 0.000000 0.250000 Hg\n0.435811 0.500000 0.750000 Hg\n0.564189 0.500000 0.250000 Hg\n0.455497 0.750000 0.412721 H\n0.455497 0.250000 0.087279 H\n0.544504 0.250000 0.587279 H\n0.544504 0.750000 0.912721 H\n0.002370 0.750000 0.557079 Cl\n0.002370 0.250000 0.942921 Cl\n0.997631 0.250000 0.442921 Cl\n0.997631 0.750000 0.057079 Cl\n0.419978 0.250000 0.658989 O\n0.068930 0.582300 0.128598 O\n0.068930 0.417700 0.371402 O\n0.931070 0.082300 0.871402 O\n0.931070 0.917700 0.628598 O\n0.674055 0.750000 0.049029 O\n0.674055 0.250000 0.450971 O\n0.325945 0.750000 0.549029 O\n0.068930 0.082300 0.371402 O\n0.068930 0.917700 0.128598 O\n0.931070 0.582300 0.628598 O\n0.931070 0.417700 0.871402 O\n0.580022 0.750000 0.341011 O\n0.580022 0.250000 0.158989 O\n0.419978 0.750000 0.841012 O\n0.325945 0.250000 0.950971 O\n",
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"formula_full": "Hg4 H4 Cl4 O16",
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"spacegroup": 57
},
{
"id": "jvasp-48483",
"created_at": "2022-09-04T14:35:46.892890Z",
"updated_at": "2022-09-04T14:35:46.892915Z",
"structure_string": "Li2 Ni3 Te1 O8\n1.0\n5.997437 0.088094 0.062292\n3.075011 5.149887 0.062292\n3.075011 1.775359 4.834596\nLi Ni Te O\n2 3 1 8\ndirect\n0.135016 0.135016 0.135016 Li\n0.864984 0.864984 0.864984 Li\n-0.000000 0.500000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Te\n0.272642 0.272642 0.272642 O\n0.265164 0.265165 0.725518 O\n0.265164 0.725518 0.265164 O\n0.725518 0.265164 0.265164 O\n0.274482 0.734836 0.734836 O\n0.734836 0.274482 0.734836 O\n0.734836 0.734836 0.274482 O\n0.727359 0.727359 0.727358 O\n",
"nsites": 14,
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"volume": 146.71950981727716,
"volume_molar": 6.311182431127465,
"formula_full": "Li2 Ni3 Te1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-48187",
"created_at": "2022-09-04T14:35:44.370348Z",
"updated_at": "2022-09-04T14:35:44.370369Z",
"structure_string": "Li2 Co2 Ge2 O8\n1.0\n0.000000 5.104912 0.023753\n5.370714 0.000000 0.000000\n0.000000 -5.117188 -6.597528\nLi Co Ge O\n2 2 2 8\ndirect\n0.503199 0.833555 0.003092 Li\n0.503199 0.166444 0.503093 Li\n0.995808 0.163887 0.999490 Co\n0.995808 0.836112 0.499490 Co\n0.749530 0.671476 0.753379 Ge\n0.749530 0.328523 0.253379 Ge\n0.393047 0.726685 0.742882 O\n0.088909 0.163669 0.470618 O\n0.832651 0.651438 0.263380 O\n0.670749 0.176544 0.037030 O\n0.393047 0.273315 0.242882 O\n0.088909 0.836331 0.970618 O\n0.832651 0.348562 0.763380 O\n0.670749 0.823455 0.537030 O\n",
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"formula_full": "Li2 Co2 Ge2 O8",
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{
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"created_at": "2022-09-04T14:35:47.529494Z",
"updated_at": "2022-09-04T14:35:47.529516Z",
"structure_string": "Li2 Fe2 Sb2 O8\n1.0\n5.980643 0.000000 0.000000\n2.990322 5.434105 -0.009380\n2.990322 1.802525 5.126451\nLi Fe Sb O\n2 2 2 8\ndirect\n0.141642 0.108358 0.108358 Li\n0.858357 0.891642 0.891642 Li\n-0.000000 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Sb\n0.499999 0.500000 0.000000 Sb\n0.262503 0.256116 0.256116 O\n0.273843 0.245360 0.706953 O\n0.273843 0.706953 0.245361 O\n0.725265 0.256116 0.256116 O\n0.274734 0.743884 0.743884 O\n0.726156 0.754640 0.293047 O\n0.726156 0.293047 0.754639 O\n0.737496 0.743884 0.743884 O\n",
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],
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"formula_full": "Li2 Fe2 Sb2 O8",
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}
]
}