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{
"id": "jvasp-100397",
"created_at": "2022-09-04T14:37:04.151624Z",
"updated_at": "2022-09-04T14:37:04.151649Z",
"structure_string": "Ge2 As2 W2\n1.0\n4.368693 -0.001508 2.344141\n3.100668 3.077554 2.344141\n0.014907 0.006139 7.724936\nGe As W\n2 2 2\ndirect\n0.396581 0.396579 0.896065 Ge\n0.603421 0.603419 0.103935 Ge\n0.856167 0.856164 0.534920 As\n0.143835 0.143835 0.465080 As\n0.154429 0.154429 0.800199 W\n0.845572 0.845570 0.199801 W\n",
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{
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{
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"structure_string": "Ba2 P6\n1.0\n4.537413 0.005236 1.554668\n1.454396 6.297278 2.799508\n0.007609 -0.008672 7.043301\nBa P\n2 6\ndirect\n0.315560 0.826592 0.826592 Ba\n0.684440 0.173409 0.173408 Ba\n0.015469 0.593273 0.593272 P\n0.984531 0.406728 0.406728 P\n0.710882 0.648780 0.181645 P\n0.289118 0.818355 0.351220 P\n0.289118 0.351221 0.818355 P\n0.710882 0.181646 0.648780 P\n",
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{
"id": "jvasp-8096",
"created_at": "2022-09-04T14:37:04.402733Z",
"updated_at": "2022-09-04T14:37:04.402755Z",
"structure_string": "Cr2 Fe1 Se4\n1.0\n3.515217 0.000000 -0.954994\n-0.752211 5.633427 -2.768800\n-0.128142 -0.218816 6.475370\nCr Fe Se\n2 1 4\ndirect\n0.741104 0.720961 0.482207 Cr\n0.258898 0.279039 0.517794 Cr\n0.000000 0.000000 0.000000 Fe\n0.375184 0.031582 0.750368 Se\n0.624818 0.968418 0.249633 Se\n0.886149 0.556926 0.772296 Se\n0.113853 0.443074 0.227705 Se\n",
"nsites": 7,
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"volume": 125.25362921032084,
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"formula_full": "Cr2 Fe1 Se4",
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{
"id": "jvasp-7955",
"created_at": "2022-09-04T14:37:04.422518Z",
"updated_at": "2022-09-04T14:37:04.422553Z",
"structure_string": "Ni3 Sn4\n1.0\n3.876194 -0.000000 -1.287934\n-0.408261 5.120375 -1.228712\n0.006744 -0.057516 6.497204\nNi Sn\n3 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.783651 0.664310 0.567304 Ni\n0.216347 0.335688 0.432695 Ni\n0.572265 0.312959 0.144531 Sn\n0.427733 0.687040 0.855469 Sn\n0.828416 0.187209 0.656835 Sn\n0.171582 0.812789 0.343165 Sn\n",
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"volume": 128.69398981018657,
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{
"id": "jvasp-14409",
"created_at": "2022-09-04T14:37:05.548620Z",
"updated_at": "2022-09-04T14:37:05.548649Z",
"structure_string": "Ta2 Pd1 Se6\n1.0\n3.352524 0.000000 0.596763\n1.492253 6.263773 1.332110\n-0.006858 -0.006769 9.753887\nTa Pd Se\n2 1 6\ndirect\n0.680320 0.929629 0.709728 Ta\n0.319678 0.070371 0.290272 Ta\n0.000000 0.000000 0.000000 Pd\n0.218333 0.690691 0.872640 Se\n0.781665 0.309308 0.127360 Se\n0.659318 0.220206 0.461156 Se\n0.007780 0.222968 0.761471 Se\n0.992218 0.777031 0.238529 Se\n0.340680 0.779793 0.538844 Se\n",
"nsites": 9,
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"volume": 204.87609272922919,
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"formula_full": "Ta2 Pd1 Se6",
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"spacegroup": 12
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{
"id": "jvasp-50123",
"created_at": "2022-09-04T14:37:05.602923Z",
"updated_at": "2022-09-04T14:37:05.602933Z",
"structure_string": "Zr6 N6 O3\n1.0\n0.000000 3.308537 0.000000\n-6.866436 1.654269 -0.015728\n-1.503602 0.000000 8.132835\nZr N O\n6 6 3\ndirect\n0.031507 0.936987 0.807742 Zr\n0.629803 0.740396 0.474651 Zr\n0.694619 0.610763 0.131609 Zr\n0.305382 0.389237 0.868391 Zr\n0.370198 0.259604 0.525350 Zr\n0.968494 0.063014 0.192259 Zr\n0.535121 0.929761 0.656450 N\n0.172364 0.655273 0.965859 N\n0.126074 0.747852 0.287050 N\n0.873927 0.252149 0.712951 N\n0.827637 0.344727 0.034141 N\n0.464880 0.070239 0.343550 N\n0.210166 0.579668 0.619384 O\n0.789835 0.420333 0.380616 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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"density_atomic": 0.08115177982578951,
"volume": 184.83882956357658,
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"formula_full": "Zr6 N6 O3",
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{
"id": "jvasp-8718",
"created_at": "2022-09-04T14:37:04.477259Z",
"updated_at": "2022-09-04T14:37:04.477283Z",
"structure_string": "Th2 C2 N2\n1.0\n3.959241 0.000000 0.000000\n-1.979620 3.513332 -0.348477\n0.000000 0.001928 7.311560\nTh C N\n2 2 2\ndirect\n0.816020 0.632042 0.797444 Th\n0.183980 0.367958 0.202555 Th\n0.543585 0.087170 0.429055 C\n0.456415 0.912830 0.570945 C\n0.151289 0.302578 0.874510 N\n0.848711 0.697422 0.125489 N\n",
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"formula_full": "Th2 C2 N2",
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"spacegroup": 12
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{
"id": "jvasp-48144",
"created_at": "2022-09-04T14:37:04.524225Z",
"updated_at": "2022-09-04T14:37:04.524258Z",
"structure_string": "Li3 P2 W1 O8\n1.0\n5.026553 -0.010643 -0.017046\n-1.962762 -4.629093 0.002664\n-0.020720 0.009361 -6.111829\nLi P W O\n3 2 1 8\ndirect\n0.169030 0.338927 0.277007 Li\n0.502524 0.004567 0.499789 Li\n0.836058 0.670255 0.722573 Li\n0.151849 0.355148 0.761272 P\n0.853301 0.654084 0.238302 P\n0.502574 0.004617 0.999787 W\n0.745508 0.761571 0.436995 O\n0.755067 0.752118 0.022368 O\n0.257968 0.694540 0.760373 O\n0.812328 0.248706 0.760211 O\n0.192827 0.760533 0.239369 O\n0.747185 0.314695 0.239189 O\n0.250095 0.257131 0.977204 O\n0.259641 0.247661 0.562580 O\n",
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],
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"formula_full": "Li3 P2 W1 O8",
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{
"id": "jvasp-14271",
"created_at": "2022-09-04T14:37:04.598028Z",
"updated_at": "2022-09-04T14:37:04.598045Z",
"structure_string": "Yb4 Ge4 Ir2\n1.0\n4.187106 0.000000 0.977989\n2.020956 5.386420 0.799805\n0.045727 -0.037855 9.256438\nYb Ge Ir\n4 4 2\ndirect\n0.815743 0.257296 0.111220 Yb\n0.001942 0.670068 0.326049 Yb\n0.184259 0.742705 0.888779 Yb\n0.998060 0.329933 0.673951 Yb\n0.485910 0.147285 0.880898 Ge\n0.352588 0.733612 0.561214 Ge\n0.514092 0.852716 0.119101 Ge\n0.647414 0.266389 0.438785 Ge\n0.723805 0.914950 0.637445 Ir\n0.276198 0.085051 0.362555 Ir\n",
"nsites": 10,
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],
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"density": 10.884329507294545,
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"volume": 208.5762495096264,
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"formula_full": "Yb4 Ge4 Ir2",
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{
"id": "jvasp-5668",
"created_at": "2022-09-04T14:37:04.702827Z",
"updated_at": "2022-09-04T14:37:04.702852Z",
"structure_string": "Ta2 Cl8\n1.0\n5.950924 -0.000000 3.292953\n2.747633 5.870328 2.058203\n0.008390 -0.067071 7.008480\nTa Cl\n2 8\ndirect\n0.280791 0.000000 -0.000000 Ta\n0.719209 0.000000 -0.000000 Ta\n0.225187 0.751917 0.308893 Cl\n0.285997 0.248084 0.691107 Cl\n0.810756 0.220448 0.158038 Cl\n0.189242 0.779552 0.841962 Cl\n0.718062 0.745453 0.818420 Cl\n0.281936 0.254548 0.181579 Cl\n0.714001 0.751917 0.308893 Cl\n0.774811 0.248084 0.691107 Cl\n",
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},
{
"id": "jvasp-33316",
"created_at": "2022-09-04T14:37:05.195624Z",
"updated_at": "2022-09-04T14:37:05.195647Z",
"structure_string": "Mn1 H8 N4 Cl2\n1.0\n4.326720 4.001871 -1.247207\n-4.326720 4.001871 1.247207\n-0.038917 0.000000 4.269180\nMn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.011906 0.332797 0.447211 H\n0.667203 0.988094 0.447211 H\n0.988093 0.667203 0.552789 H\n0.332796 0.011906 0.552789 H\n0.260467 0.369431 0.702609 H\n0.630569 0.739533 0.702609 H\n0.739533 0.630569 0.297391 H\n0.369431 0.260467 0.297391 H\n0.146077 0.250180 0.601553 N\n0.749820 0.853923 0.601553 N\n0.853923 0.749821 0.398447 N\n0.250179 0.146077 0.398447 N\n0.712127 0.287873 -0.018573 Cl\n0.287873 0.712127 0.018573 Cl\n",
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"formula_full": "Mn1 H8 N4 Cl2",
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}