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{
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{
"id": "jvasp-17409",
"created_at": "2022-09-04T14:38:27.906814Z",
"updated_at": "2022-09-04T14:38:27.906850Z",
"structure_string": "Zr2 Cu1 Sb3\n1.0\n3.947580 0.000000 0.000000\n-0.000000 3.947580 -0.000000\n0.000000 0.000000 8.642321\nZr Cu Sb\n2 1 3\ndirect\n0.500000 0.000000 0.736640 Zr\n0.000000 0.500000 0.263360 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.375773 Sb\n0.000000 0.500000 0.624227 Sb\n",
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{
"id": "jvasp-46759",
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"updated_at": "2022-09-04T14:38:03.973057Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 4.930511 0.132088\n6.304631 0.000000 0.000000\n0.000000 -0.575871 -8.505153\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.210838 0.750000 0.106568 Li\n0.736886 0.991805 0.259697 Li\n0.736886 0.508195 0.259697 Li\n0.263114 0.491805 0.740303 Li\n0.263114 0.008195 0.740303 Li\n0.789162 0.250000 0.893431 Li\n0.225886 0.250000 0.351970 Zn\n0.774114 0.750000 0.648029 Zn\n0.735260 0.250000 0.590252 P\n0.264739 0.750000 0.409747 P\n0.310599 0.250000 0.041603 C\n0.689401 0.750000 0.958397 C\n0.510210 0.750000 0.834278 O\n0.845614 0.059863 0.693349 O\n0.845614 0.440137 0.693349 O\n0.416879 0.250000 0.575975 O\n0.173140 0.750000 0.576770 O\n0.826860 0.250000 0.423229 O\n0.056702 0.250000 0.061634 O\n0.154386 0.559863 0.306651 O\n0.154386 0.940137 0.306651 O\n0.489790 0.250000 0.165721 O\n0.604455 0.750000 0.098545 O\n0.395545 0.250000 0.901454 O\n0.583121 0.750000 0.424024 O\n0.943298 0.750000 0.938365 O\n",
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"formula_full": "Li6 Zn2 P2 C2 O14",
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"spacegroup": 11
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{
"id": "jvasp-20840",
"created_at": "2022-09-04T14:38:33.994014Z",
"updated_at": "2022-09-04T14:38:33.994036Z",
"structure_string": "Sm4 Te8 O22\n1.0\n5.139819 -0.000000 0.848620\n2.455017 6.267761 1.120179\n0.011621 -0.050536 15.919036\nSm Te O\n4 8 22\ndirect\n0.636990 0.700395 0.536814 Sm\n0.125801 0.200396 0.036814 Sm\n0.874200 0.799604 0.963186 Sm\n0.363011 0.299604 0.463186 Sm\n0.649622 0.043343 0.202545 Te\n0.895511 0.456656 0.297455 Te\n0.350379 0.956656 0.797455 Te\n0.104490 0.543343 0.702545 Te\n0.347167 0.617857 0.128727 Te\n0.652834 0.382143 0.871273 Te\n0.906250 0.117856 0.628727 Te\n0.093751 0.882143 0.371273 Te\n0.166975 0.528698 0.055721 O\n0.187849 0.129752 0.369907 O\n0.687508 0.370248 0.130093 O\n0.833026 0.471301 0.944279 O\n0.248606 0.028697 0.555722 O\n0.362291 0.249999 0.750000 O\n0.114575 0.048006 0.901178 O\n0.936240 0.548007 0.401178 O\n0.885426 0.951993 0.098822 O\n0.312493 0.629751 0.869907 O\n0.812152 0.870248 0.630094 O\n0.590216 0.370695 0.328191 O\n0.289104 0.129304 0.171809 O\n0.409785 0.629304 0.671809 O\n0.710897 0.870695 0.828192 O\n0.454146 0.813916 0.046024 O\n0.314088 0.686083 0.453976 O\n0.545854 0.186083 0.953977 O\n0.685913 0.313916 0.546024 O\n0.637709 0.750000 0.250000 O\n0.063760 0.451993 0.598823 O\n0.751395 0.971302 0.444279 O\n",
"nsites": 34,
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],
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"density": 6.390932637702978,
"density_atomic": 0.06628221550521322,
"volume": 512.9581101181784,
"volume_molar": 9.085605715044855,
"formula_full": "Sm4 Te8 O22",
"formula_reduced": "Sm2Te4O11",
"formula_anonymous": "A2B4C11",
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{
"id": "jvasp-119920",
"created_at": "2022-09-04T14:38:53.900883Z",
"updated_at": "2022-09-04T14:38:53.900910Z",
"structure_string": "Sr1 B1 H1\n1.0\n4.539754 0.000000 -0.000000\n-2.269877 3.931542 0.000000\n-0.000000 -0.000000 3.424324\nSr B H\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Sr\n0.000000 0.000000 0.000000 B\n0.333332 0.666666 0.000000 H\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-97406",
"created_at": "2022-09-04T14:35:44.329471Z",
"updated_at": "2022-09-04T14:35:44.329490Z",
"structure_string": "Al2 P2 O8\n1.0\n4.770292 -0.421406 0.086464\n-2.470044 4.740658 -0.102192\n0.291190 0.036516 7.043445\nAl P O\n2 2 8\ndirect\n0.402646 0.929421 0.166727 Al\n-0.127401 0.420336 0.500057 Al\n0.843956 0.471374 0.936457 P\n0.581229 0.556458 0.171939 P\n0.782067 0.178472 0.014464 O\n0.304742 0.533314 0.515938 O\n0.309770 0.220894 0.208033 O\n0.443842 -0.172586 0.584492 O\n0.731695 0.439477 0.731499 O\n-0.091863 0.644368 0.305589 O\n0.206383 0.729334 0.949445 O\n0.612937 0.049139 0.408955 O\n",
"nsites": 12,
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"elements": [
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"density": 2.667126818709251,
"density_atomic": 0.07902303128617212,
"volume": 151.85446324557566,
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"formula_full": "Al2 P2 O8",
"formula_reduced": "AlPO4",
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"spacegroup": 1
},
{
"id": "jvasp-16367",
"created_at": "2022-09-04T14:37:53.753059Z",
"updated_at": "2022-09-04T14:37:53.753086Z",
"structure_string": "Mn2 Al2 Pt2\n1.0\n2.173847 -3.765213 -0.000000\n2.173847 3.765213 -0.000000\n-0.000000 -0.000000 5.374516\nMn Al Pt\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333334 0.666668 0.250000 Al\n0.666668 0.333334 0.750001 Al\n0.333334 0.666668 0.750001 Pt\n0.666668 0.333334 0.250000 Pt\n",
"nsites": 6,
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"elements": [
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"density": 10.456265477986669,
"density_atomic": 0.06819670172035115,
"volume": 87.98079450533734,
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"formula_full": "Mn2 Al2 Pt2",
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"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-110599",
"created_at": "2022-09-04T14:38:38.560144Z",
"updated_at": "2022-09-04T14:38:38.560169Z",
"structure_string": "Cr2 S2 Br1 Cl1\n1.0\n3.495095 0.000000 0.000000\n0.000000 4.747057 0.000000\n0.000000 0.000000 7.663504\nCr S Br Cl\n2 2 1 1\ndirect\n0.000000 0.500000 0.129943 Cr\n0.500001 0.000000 0.862168 Cr\n0.500001 0.500000 0.918304 S\n0.000000 0.000000 0.074748 S\n0.500001 0.500000 0.363759 Br\n0.000000 0.000000 0.651078 Cl\n",
"nsites": 6,
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"elements": [
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"Cl"
],
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"density_atomic": 0.04718896267964974,
"volume": 127.14837663908858,
"volume_molar": 12.761757025434784,
"formula_full": "Cr2 S2 Br1 Cl1",
"formula_reduced": "Cr2S2BrCl",
"formula_anonymous": "ABC2D2",
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"spacegroup": 25
},
{
"id": "jvasp-9223",
"created_at": "2022-09-04T14:37:04.505659Z",
"updated_at": "2022-09-04T14:37:04.505674Z",
"structure_string": "Cr4 S8\n1.0\n6.702895 0.145737 0.103784\n3.223661 5.878230 0.104670\n3.223977 1.955151 5.544086\nCr S\n4 8\ndirect\n0.493352 0.519803 0.493465 Cr\n0.493415 0.993473 0.019775 Cr\n0.493450 0.993382 0.493330 Cr\n0.019780 0.993354 0.493411 Cr\n0.248343 0.748420 0.754947 S\n0.248277 0.254940 0.248423 S\n0.754951 0.748277 0.248345 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769712 0.743383 S\n0.743405 0.243378 0.269739 S\n0.743419 0.243462 0.743490 S\n0.269731 0.243451 0.743410 S\n",
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"volume": 213.20350809896146,
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"formula_full": "Cr4 S8",
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},
{
"id": "jvasp-11345",
"created_at": "2022-09-04T14:37:19.588438Z",
"updated_at": "2022-09-04T14:37:19.588455Z",
"structure_string": "Cr4 S8\n1.0\n6.702893 0.145730 0.103782\n3.223655 5.878228 0.104665\n3.223972 1.955144 5.544088\nCr S\n4 8\ndirect\n0.493352 0.519802 0.493466 Cr\n0.493417 0.993474 0.019775 Cr\n0.493450 0.993382 0.493331 Cr\n0.019780 0.993354 0.493413 Cr\n0.248344 0.748420 0.754948 S\n0.248277 0.254940 0.248424 S\n0.754952 0.748276 0.248346 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769711 0.743384 S\n0.743405 0.243377 0.269740 S\n0.743419 0.243460 0.743490 S\n0.269732 0.243450 0.743409 S\n",
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"formula_full": "Cr4 S8",
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"spacegroup": 216
},
{
"id": "jvasp-8637",
"created_at": "2022-09-04T14:36:43.971627Z",
"updated_at": "2022-09-04T14:36:43.971652Z",
"structure_string": "Ce1 V1 O3\n1.0\n3.852766 -0.000000 0.000000\n-0.000000 3.852766 0.000000\n0.000000 -0.000000 3.852766\nCe V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500001 0.500001 0.500001 V\n0.000000 0.500001 0.500001 O\n0.500001 0.000000 0.500001 O\n0.500001 0.500001 0.000000 O\n",
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"formula_full": "Ce1 V1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
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"density_atomic": 0.0959536809184328,
"volume": 270.96407090522956,
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"formula_full": "Li6 Zn2 P2 C2 O14",
"formula_reduced": "Li3ZnPCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-15348",
"created_at": "2022-09-04T14:36:13.093602Z",
"updated_at": "2022-09-04T14:36:13.093626Z",
"structure_string": "Be1 Al1 B1\n1.0\n3.041989 -0.000000 1.756294\n1.013996 2.868015 1.756294\n0.000000 0.000000 3.512587\nBe Al B\n1 1 1\ndirect\n0.500001 0.500001 0.499999 Be\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.249999 B\n",
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"formula_full": "Be1 Al1 B1",
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}
]
}