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{
"id": "jvasp-111099",
"created_at": "2022-09-04T14:38:37.050690Z",
"updated_at": "2022-09-04T14:38:37.050723Z",
"structure_string": "Ca1 Mg1 P2 Se6\n1.0\n5.873482 -0.116906 5.085376\n2.253175 5.425371 5.085376\n-0.178969 -0.116906 7.767033\nCa Mg P Se\n1 1 2 6\ndirect\n0.828929 0.828926 0.828929 Ca\n0.171292 0.171291 0.171292 Mg\n0.555197 0.555195 0.555197 P\n0.443591 0.443590 0.443591 P\n0.916625 0.272936 0.573782 Se\n0.573782 0.916624 0.272938 Se\n0.272938 0.573780 0.916625 Se\n0.110653 0.754797 0.372200 Se\n0.372200 0.110651 0.754798 Se\n0.754798 0.372199 0.110653 Se\n",
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{
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"structure_string": "Rb2 Li1 Ta1 Cl6\n1.0\n6.133186 -0.000000 3.540996\n2.044396 5.782423 3.540996\n0.000000 0.000000 7.081994\nRb Li Ta Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.752612 0.247388 0.247388 Cl\n0.247389 0.247388 0.752611 Cl\n0.247389 0.752611 0.752612 Cl\n0.247389 0.752611 0.247388 Cl\n0.752612 0.247388 0.752612 Cl\n0.752613 0.752611 0.247389 Cl\n",
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{
"id": "jvasp-110733",
"created_at": "2022-09-04T14:38:39.854474Z",
"updated_at": "2022-09-04T14:38:39.854494Z",
"structure_string": "Li2 Fe1 Te1 O6\n1.0\n5.013995 -0.012151 -0.000919\n-2.498731 3.636883 -2.380873\n0.001057 -0.019135 5.249122\nLi Fe Te O\n2 1 1 6\ndirect\n0.713443 0.426867 0.140278 Li\n0.208974 0.417921 0.626947 Li\n0.998765 0.997536 0.996295 Fe\n0.497936 0.995881 0.493821 Te\n0.627006 0.514994 0.775570 O\n0.778073 0.157711 0.269783 O\n0.887953 0.148492 0.775520 O\n0.112109 0.890163 0.269765 O\n0.260509 0.887509 0.775505 O\n0.379628 0.491713 0.269708 O\n",
"nsites": 10,
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],
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"density_atomic": 0.10489704305925357,
"volume": 95.33157187616112,
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"formula_full": "Li2 Fe1 Te1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
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{
"id": "jvasp-57277",
"created_at": "2022-09-04T14:38:34.890657Z",
"updated_at": "2022-09-04T14:38:34.890674Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n5.393403 0.149751 1.235097\n1.505519 6.819314 0.405220\n0.195362 -0.278579 6.986993\nCa Mg Si O\n2 2 4 12\ndirect\n0.750000 0.893603 0.106397 Ca\n0.250000 0.106396 0.893603 Ca\n0.250000 0.761640 0.238359 Mg\n0.749999 0.238359 0.761641 Mg\n0.295504 0.615035 0.780850 Si\n0.204495 0.219150 0.384965 Si\n0.704495 0.384964 0.219151 Si\n0.795504 0.780849 0.615036 Si\n0.609099 0.611520 0.160898 O\n0.444280 0.329273 0.365310 O\n0.890900 0.839102 0.388480 O\n0.816095 0.222485 0.032548 O\n0.109099 0.160897 0.611520 O\n0.944280 0.365310 0.329274 O\n0.316096 0.032547 0.222485 O\n0.555719 0.670726 0.634690 O\n0.683904 0.967452 0.777515 O\n0.390900 0.388479 0.839102 O\n0.183904 0.777514 0.967453 O\n0.055720 0.634689 0.670727 O\n",
"nsites": 20,
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"elements": [
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],
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{
"id": "jvasp-110382",
"created_at": "2022-09-04T14:38:39.350875Z",
"updated_at": "2022-09-04T14:38:39.350904Z",
"structure_string": "Rb2 Li1 Pr1 Br6\n1.0\n6.790114 -0.000000 3.920275\n2.263372 6.401781 3.920275\n-0.000000 -0.000000 7.840548\nRb Li Pr Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.740696 0.259304 0.259304 Br\n0.259304 0.259304 0.740696 Br\n0.259304 0.740696 0.740696 Br\n0.259304 0.740696 0.259304 Br\n0.740696 0.259304 0.740696 Br\n0.740695 0.740696 0.259304 Br\n",
"nsites": 10,
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],
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"density": 3.889027487952575,
"density_atomic": 0.029341053490806637,
"volume": 340.8193916122772,
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"formula_full": "Rb2 Li1 Pr1 Br6",
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{
"id": "jvasp-110613",
"created_at": "2022-09-04T14:38:39.138009Z",
"updated_at": "2022-09-04T14:38:39.138032Z",
"structure_string": "Al1 Cu1 P2 Se6\n1.0\n5.707695 -0.076318 5.085630\n2.233550 5.253080 5.085631\n-0.117073 -0.076319 7.643803\nAl Cu P Se\n1 1 2 6\ndirect\n0.180846 0.180846 0.180846 Al\n0.776286 0.776286 0.776286 Cu\n0.562187 0.562187 0.562187 P\n0.450904 0.450904 0.450904 P\n0.934580 0.258917 0.575903 Se\n0.575903 0.934580 0.258918 Se\n0.258918 0.575903 0.934580 Se\n0.103946 0.781423 0.375006 Se\n0.375007 0.103945 0.781423 Se\n0.781423 0.375006 0.103946 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.424895586120513,
"density_atomic": 0.04255166417302612,
"volume": 235.0084349072084,
"volume_molar": 14.152538747985066,
"formula_full": "Al1 Cu1 P2 Se6",
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"spacegroup": 146
},
{
"id": "jvasp-19360",
"created_at": "2022-09-04T14:38:33.881987Z",
"updated_at": "2022-09-04T14:38:33.882014Z",
"structure_string": "Ca4 Ti2 Sb2 O12\n1.0\n0.000000 5.486742 -0.002164\n7.922747 0.000000 0.000000\n0.000000 -0.005833 -5.690123\nCa Ti Sb O\n4 2 2 12\ndirect\n0.484322 0.750000 0.436662 Ca\n0.515678 0.250000 0.563337 Ca\n0.012297 0.750000 0.950884 Ca\n0.987703 0.250000 0.049115 Ca\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.313167 0.552384 0.708541 O\n0.594387 0.750000 0.032312 O\n0.686833 0.052384 0.291458 O\n0.099937 0.250000 0.466210 O\n0.206657 0.947493 0.191613 O\n0.793343 0.052508 0.808386 O\n0.206657 0.552508 0.191613 O\n0.313167 0.947616 0.708541 O\n0.900063 0.750000 0.533789 O\n0.686833 0.447616 0.291458 O\n0.793343 0.447492 0.808386 O\n0.405613 0.250000 0.967687 O\n",
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],
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"formula_full": "Ca4 Ti2 Sb2 O12",
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{
"id": "jvasp-110074",
"created_at": "2022-09-04T14:38:27.486128Z",
"updated_at": "2022-09-04T14:38:27.486151Z",
"structure_string": "Sr2 Ho1 U1 O6\n1.0\n5.298860 -0.000000 3.059298\n1.766287 4.995813 3.059298\n-0.000000 -0.000000 6.118596\nSr Ho U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Ho\n0.000000 0.000000 0.000000 U\n0.753654 0.246346 0.246347 O\n0.246347 0.753653 0.753654 O\n0.246347 0.753653 0.246347 O\n0.753654 0.246346 0.753655 O\n0.246346 0.246346 0.753654 O\n0.753654 0.753653 0.246347 O\n",
"nsites": 10,
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],
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"formula_full": "Sr2 Ho1 U1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-109850",
"created_at": "2022-09-04T14:38:37.007291Z",
"updated_at": "2022-09-04T14:38:37.007311Z",
"structure_string": "K2 Y1 Hg1 Cl6\n1.0\n6.704706 -0.000000 3.870964\n2.234902 6.321257 3.870964\n-0.000000 -0.000000 7.741927\nK Y Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.761589 0.238411 0.238410 Cl\n0.238411 0.238411 0.761589 Cl\n0.238411 0.761589 0.761589 Cl\n0.238411 0.761589 0.238411 Cl\n0.761589 0.238411 0.761589 Cl\n0.761589 0.761589 0.238410 Cl\n",
"nsites": 10,
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{
"id": "jvasp-88635",
"created_at": "2022-09-04T14:35:59.078907Z",
"updated_at": "2022-09-04T14:35:59.078932Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n9.321242 0.000000 -2.670246\n0.000000 8.711026 0.000000\n0.006271 0.000000 5.312089\nCa Al Si O\n4 8 4 24\ndirect\n-0.000000 0.315061 0.250000 Ca\n0.500000 0.807654 0.250000 Ca\n-0.000000 0.692347 0.750000 Ca\n0.500000 0.184939 0.750000 Ca\n0.784170 0.597695 0.211624 Al\n0.215829 0.597695 0.288375 Al\n0.715829 0.902305 0.788375 Al\n0.284170 0.902305 0.711624 Al\n-0.000000 0.906543 0.250000 Al\n0.500000 0.411254 0.250000 Al\n-0.000000 0.088746 0.750000 Al\n0.500000 0.593458 0.750000 Al\n0.792347 0.402244 0.717040 Si\n0.207652 0.402244 0.782959 Si\n0.707652 0.097756 0.282959 Si\n0.292348 0.097756 0.217040 Si\n0.613929 0.407648 0.628324 O\n0.356525 0.984101 0.471208 O\n0.366587 0.728103 0.816324 O\n0.096411 0.927187 0.614036 O\n0.145075 0.472617 0.015858 O\n0.132252 0.236766 0.685144 O\n0.386071 0.407648 0.871675 O\n0.643475 0.984101 0.028791 O\n0.633412 0.728103 0.683675 O\n0.903588 0.927187 0.885963 O\n0.143475 0.515900 0.528791 O\n0.596411 0.572814 0.114035 O\n0.403589 0.572814 0.385964 O\n0.645075 0.027384 0.515858 O\n0.632252 0.263234 0.185143 O\n0.886071 0.092352 0.371675 O\n0.856525 0.515900 0.971208 O\n0.866587 0.771897 0.316324 O\n0.867747 0.236766 0.814856 O\n0.354925 0.027384 0.984141 O\n0.367747 0.263234 0.314856 O\n0.113929 0.092352 0.128325 O\n0.133413 0.771897 0.183675 O\n0.854925 0.472617 0.484141 O\n",
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{
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"structure_string": "Ba2 Yb1 Sb1 O6\n1.0\n5.694782 0.000000 3.287884\n1.898261 5.369092 3.287884\n0.000000 0.000000 6.575767\nYb Ba Sb O\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500000 -0.000000 -0.000000 O\n-0.000000 -0.000000 0.500000 O\n",
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{
"id": "jvasp-105619",
"created_at": "2022-09-04T14:35:59.090483Z",
"updated_at": "2022-09-04T14:35:59.090509Z",
"structure_string": "K2 Na1 Nd1 Cl6\n1.0\n6.575465 0.000000 3.796347\n2.191821 6.199408 3.796347\n-0.000000 0.000000 7.592694\nK Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748101 0.251900 0.251900 Cl\n0.251900 0.251900 0.748100 Cl\n0.251900 0.748101 0.748100 Cl\n0.251900 0.748101 0.251900 Cl\n0.748101 0.251900 0.748100 Cl\n0.748101 0.748101 0.251900 Cl\n",
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}
]
}