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{
"id": "jvasp-9581",
"created_at": "2022-09-04T14:37:34.765951Z",
"updated_at": "2022-09-04T14:37:34.765969Z",
"structure_string": "Li4 Zr2 O6\n1.0\n5.172611 -0.035967 -1.027734\n-2.761050 4.374220 -1.027734\n0.035058 0.063068 5.409547\nLi Zr O\n4 2 6\ndirect\n0.741243 0.258756 0.250001 Li\n0.258757 0.741243 0.750001 Li\n0.425166 0.574833 0.250001 Li\n0.574834 0.425166 0.750001 Li\n0.091463 0.908537 0.250001 Zr\n0.908536 0.091463 0.750001 Zr\n0.000000 0.500000 0.000000 O\n0.691411 0.843526 0.988632 O\n0.843526 0.691411 0.488632 O\n0.308589 0.156474 0.011370 O\n0.156474 0.308589 0.511370 O\n0.500000 -0.000000 0.500001 O\n",
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{
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"structure_string": "Th2 H1 N3\n1.0\n2.016789 -3.493181 0.000000\n2.016789 3.493181 -0.000000\n-0.000000 -0.000000 6.131053\nTh H N\n2 1 3\ndirect\n0.333333 0.666667 0.748830 Th\n0.666667 0.333333 0.266596 Th\n0.000000 0.000000 0.154700 H\n0.333333 0.666667 0.347459 N\n0.666667 0.333333 0.646637 N\n0.000000 0.000000 0.985767 N\n",
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{
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"created_at": "2022-09-04T14:37:36.090149Z",
"updated_at": "2022-09-04T14:37:36.090172Z",
"structure_string": "Li3 Ce1 Sb2\n1.0\n2.278505 -3.946485 -0.000000\n2.278505 3.946485 -0.000000\n0.000000 0.000000 7.311771\nLi Ce Sb\n3 1 2\ndirect\n0.666666 0.333332 0.351575 Li\n0.333332 0.666666 0.648425 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.666666 0.333332 0.745656 Sb\n0.333332 0.666666 0.254343 Sb\n",
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"volume": 131.49614443592455,
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"formula_full": "Li3 Ce1 Sb2",
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{
"id": "jvasp-10721",
"created_at": "2022-09-04T14:37:51.216779Z",
"updated_at": "2022-09-04T14:37:51.216804Z",
"structure_string": "Rb2 Cu6 S4\n1.0\n3.931725 0.000000 0.000000\n-1.965863 6.799895 -2.822706\n0.000000 0.028912 8.497604\nRb Cu S\n2 6 4\ndirect\n0.865514 0.731023 0.959122 Rb\n0.134488 0.268976 0.040877 Rb\n0.405671 0.811339 0.360989 Cu\n0.308714 0.617428 0.583043 Cu\n0.067313 0.134626 0.413359 Cu\n0.932688 0.865373 0.586640 Cu\n0.691287 0.382571 0.416956 Cu\n0.594331 0.188660 0.639009 Cu\n0.809252 0.618503 0.311407 S\n0.190749 0.381496 0.688592 S\n0.525358 0.050715 0.247912 S\n0.474643 0.949284 0.752087 S\n",
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],
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"density": 4.966658798511406,
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"volume": 227.50700649105875,
"volume_molar": 11.417326808128244,
"formula_full": "Rb2 Cu6 S4",
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{
"id": "jvasp-35883",
"created_at": "2022-09-04T14:37:35.113951Z",
"updated_at": "2022-09-04T14:37:35.113982Z",
"structure_string": "Hf2 Ga1 Sb3\n1.0\n3.948064 0.000000 -0.000000\n0.000000 3.948064 0.000000\n0.000000 -0.000000 8.665892\nHf Ga Sb\n2 1 3\ndirect\n0.000000 0.499999 0.739142 Hf\n0.499999 0.000000 0.260858 Hf\n0.499999 0.499999 0.000000 Ga\n0.000000 0.499999 0.381929 Sb\n0.499999 0.000000 0.618071 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
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],
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{
"id": "jvasp-28601",
"created_at": "2022-09-04T14:37:43.242606Z",
"updated_at": "2022-09-04T14:37:43.242627Z",
"structure_string": "Mo4 Se6 S2\n1.0\n3.291637 0.000000 0.000000\n-1.645819 2.850633 -0.000158\n0.000000 -0.001926 34.317081\nMo Se S\n4 6 2\ndirect\n0.333325 0.666649 0.095124 Mo\n0.333338 0.666677 0.466917 Mo\n0.666644 0.333289 0.281086 Mo\n0.666690 0.333380 0.659790 Mo\n0.333392 0.666784 0.708868 Se\n0.666625 0.333248 0.046045 Se\n0.666639 0.333276 0.417799 Se\n0.666694 0.333386 0.144252 Se\n0.666706 0.333410 0.516048 Se\n0.333321 0.666643 0.610648 Se\n0.333355 0.666711 0.325839 S\n0.333267 0.666535 0.236330 S\n",
"nsites": 12,
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"formula_full": "Mo4 Se6 S2",
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{
"id": "jvasp-23378",
"created_at": "2022-09-04T14:37:34.665298Z",
"updated_at": "2022-09-04T14:37:34.665317Z",
"structure_string": "Li4 Ca8 Si12\n1.0\n4.373159 0.000000 0.000000\n0.000000 10.525610 -0.000000\n0.000000 -0.000000 11.212759\nLi Ca Si\n4 8 12\ndirect\n0.500000 0.860821 0.281234 Li\n0.500000 0.139179 0.718766 Li\n0.000000 0.360821 0.218766 Li\n0.000000 0.639179 0.781234 Li\n0.000000 0.321795 0.925445 Ca\n0.500000 0.178204 0.425445 Ca\n0.500000 0.821795 0.574556 Ca\n0.000000 0.678204 0.074555 Ca\n0.000000 0.051331 0.149933 Ca\n0.500000 0.448669 0.649934 Ca\n0.500000 0.551331 0.350067 Ca\n0.000000 0.948669 0.850067 Ca\n0.500000 0.755340 0.864455 Si\n0.500000 0.890817 0.041078 Si\n0.500000 0.109183 0.958922 Si\n0.000000 0.390817 0.458922 Si\n0.000000 0.609183 0.541078 Si\n0.000000 0.967163 0.399711 Si\n0.000000 0.032837 0.600290 Si\n0.500000 0.467163 0.100289 Si\n0.500000 0.532837 0.899711 Si\n0.000000 0.255340 0.635545 Si\n0.000000 0.744660 0.364455 Si\n0.500000 0.244660 0.135545 Si\n",
"nsites": 24,
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"elements": [
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"density": 2.2051952001120836,
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"volume": 516.1251592315833,
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"formula_full": "Li4 Ca8 Si12",
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{
"id": "jvasp-51574",
"created_at": "2022-09-04T14:37:50.034330Z",
"updated_at": "2022-09-04T14:37:50.034358Z",
"structure_string": "Rb8 Cu4 Cl12\n1.0\n4.187218 -0.000000 0.000000\n0.000000 12.472052 0.000000\n0.000000 0.000000 12.982358\nRb Cu Cl\n8 4 12\ndirect\n0.750000 0.328017 0.025834 Rb\n0.250000 0.171983 0.525834 Rb\n0.750000 0.828017 0.474166 Rb\n0.250000 0.513929 0.326926 Rb\n0.750000 0.986071 0.826926 Rb\n0.250000 0.671983 0.974166 Rb\n0.750000 0.486071 0.673074 Rb\n0.250000 0.013929 0.173074 Rb\n0.750000 0.744238 0.192118 Cu\n0.250000 0.255762 0.807882 Cu\n0.750000 0.244238 0.307882 Cu\n0.250000 0.755762 0.692118 Cu\n0.250000 0.138898 0.949883 Cl\n0.250000 0.936456 0.639353 Cl\n0.750000 0.361102 0.449883 Cl\n0.250000 0.638898 0.550117 Cl\n0.250000 0.774803 0.280350 Cl\n0.250000 0.436456 0.860647 Cl\n0.750000 0.861102 0.050117 Cl\n0.750000 0.063544 0.360647 Cl\n0.250000 0.274804 0.219650 Cl\n0.750000 0.725196 0.780350 Cl\n0.750000 0.225196 0.719650 Cl\n0.750000 0.563544 0.139353 Cl\n",
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{
"id": "jvasp-15885",
"created_at": "2022-09-04T14:37:45.632592Z",
"updated_at": "2022-09-04T14:37:45.632608Z",
"structure_string": "Th1 B2 Ir3\n1.0\n2.753101 -4.768511 -0.000000\n2.753101 4.768511 0.000000\n-0.000000 -0.000000 3.253098\nTh B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.500000 -0.000000 0.500000 Ir\n-0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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{
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"created_at": "2022-09-04T14:37:36.064762Z",
"updated_at": "2022-09-04T14:37:36.064777Z",
"structure_string": "Te6 Mo4 Se2\n1.0\n3.505187 0.000000 0.000000\n-1.752594 3.035605 -0.000022\n0.000000 -0.000231 37.318851\nTe Mo Se\n6 4 2\ndirect\n0.333395 0.666790 0.325867 Te\n0.333183 0.666365 0.711243 Te\n0.666622 0.333240 0.420225 Te\n0.666621 0.333240 0.518603 Te\n0.333393 0.666784 0.227502 Te\n0.333181 0.666361 0.612924 Te\n0.333474 0.666946 0.094692 Mo\n0.333287 0.666573 0.469418 Mo\n0.666728 0.333452 0.276682 Mo\n0.666512 0.333023 0.662129 Mo\n0.666789 0.333576 0.051409 Se\n0.666832 0.333660 0.138054 Se\n",
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{
"id": "jvasp-10101",
"created_at": "2022-09-04T14:37:50.485624Z",
"updated_at": "2022-09-04T14:37:50.485645Z",
"structure_string": "Na4 Zr2 Se6\n1.0\n6.584264 -0.000000 2.238597\n3.292132 6.031461 1.119299\n0.013231 -0.000000 7.236977\nNa Zr Se\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500001 Na\n0.157470 0.685058 0.500001 Na\n0.842529 0.314942 0.500001 Na\n0.668667 0.662664 0.000001 Zr\n0.331332 0.337336 0.000000 Zr\n0.434796 0.641516 0.773290 Se\n0.282440 0.000000 0.224639 Se\n0.565203 0.358484 0.226712 Se\n0.923686 0.641516 0.226712 Se\n0.076313 0.358484 0.773289 Se\n0.717559 0.000000 0.775363 Se\n",
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{
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"created_at": "2022-09-04T14:37:43.829487Z",
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"structure_string": "W4 Se6 S2\n1.0\n3.292266 -0.000000 0.000002\n-1.646133 2.851194 0.000002\n0.000027 -0.000020 34.496735\nW Se S\n4 6 2\ndirect\n0.333314 0.666641 0.095228 W\n0.333342 0.666676 0.466968 W\n0.666659 0.333311 0.281083 W\n0.666686 0.333363 0.659639 W\n0.333351 0.666691 0.708735 Se\n0.666634 0.333282 0.046131 Se\n0.666689 0.333370 0.417828 Se\n0.666667 0.333344 0.144374 Se\n0.666665 0.333323 0.516116 Se\n0.333351 0.666694 0.610481 Se\n0.333338 0.666667 0.325793 S\n0.333318 0.666628 0.236371 S\n",
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],
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"formula_full": "W4 Se6 S2",
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}
]
}