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{
"id": "jvasp-110535",
"created_at": "2022-09-04T14:38:39.069548Z",
"updated_at": "2022-09-04T14:38:39.069563Z",
"structure_string": "Ti3 Fe1 S6\n1.0\n5.206453 -0.010518 3.870788\n1.939740 4.831633 3.870788\n-0.015591 -0.010518 6.487674\nTi Fe S\n3 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.329555 0.329555 0.329555 Ti\n0.670445 0.670444 0.670445 Ti\n0.500000 0.499999 0.500000 Fe\n0.904143 0.581201 0.249584 S\n0.581202 0.249583 0.904143 S\n0.249584 0.904142 0.581202 S\n0.750416 0.095857 0.418798 S\n0.418798 0.750416 0.095858 S\n0.095857 0.418797 0.750416 S\n",
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{
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"structure_string": "Ba1 Ca1 Br2\n1.0\n4.212349 0.000000 -0.000000\n0.000000 4.212349 0.000000\n-0.000000 0.000000 7.942599\nBa Ca Br\n1 1 2\ndirect\n0.500001 0.500001 0.809150 Ba\n0.000000 0.000000 0.392423 Ca\n0.000000 0.000000 0.007015 Br\n0.500001 0.500001 0.291412 Br\n",
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{
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"created_at": "2022-09-04T14:37:28.906684Z",
"updated_at": "2022-09-04T14:37:28.906709Z",
"structure_string": "Mg18 Sn10\n1.0\n8.790197 0.048783 -1.092622\n-1.242779 8.702037 -1.092622\n0.042074 0.048783 8.857743\nMg Sn\n18 10\ndirect\n0.650884 0.339203 0.247184 Mg\n0.665132 0.597464 0.968408 Mg\n0.597464 0.968408 0.665133 Mg\n0.989199 0.071543 0.670882 Mg\n0.071543 0.670882 0.989199 Mg\n0.000717 0.918417 0.319099 Mg\n0.918417 0.319099 0.000718 Mg\n0.319098 0.000717 0.918416 Mg\n0.968408 0.665132 0.597464 Mg\n0.670882 0.989200 0.071544 Mg\n0.324804 0.392432 0.021476 Mg\n0.021475 0.324804 0.392432 Mg\n0.742731 0.339031 0.650709 Mg\n0.650709 0.742731 0.339031 Mg\n0.339031 0.650709 0.742731 Mg\n0.247184 0.650884 0.339204 Mg\n0.339203 0.247184 0.650883 Mg\n0.392432 0.021475 0.324804 Mg\n0.244970 0.906870 0.583444 Sn\n0.406510 0.744939 0.083054 Sn\n0.083053 0.406510 0.744938 Sn\n0.744939 0.083053 0.406510 Sn\n0.863124 0.863124 0.863124 Sn\n0.626451 0.626451 0.626452 Sn\n0.126827 0.126827 0.126827 Sn\n0.906870 0.583444 0.244970 Sn\n0.363495 0.363495 0.363495 Sn\n0.583444 0.244970 0.906869 Sn\n",
"nsites": 28,
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{
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"created_at": "2022-09-04T14:38:14.622467Z",
"updated_at": "2022-09-04T14:38:14.622485Z",
"structure_string": "Zn4 Cr4 O16\n1.0\n5.004199 4.599764 -0.018242\n-5.004199 4.599764 0.018242\n-1.632005 0.000000 6.593858\nZn Cr O\n4 4 16\ndirect\n0.205446 0.794553 0.864163 Zn\n0.181670 0.181671 0.500000 Zn\n0.818328 0.818329 0.500000 Zn\n0.794553 0.205446 0.135837 Zn\n0.275776 0.724223 0.411139 Cr\n0.255078 0.255078 -0.000000 Cr\n0.744921 0.744921 -0.000000 Cr\n0.724223 0.275777 0.588862 Cr\n0.487305 0.218962 0.107052 O\n0.781037 0.512694 0.107052 O\n0.784863 0.513090 0.520584 O\n0.486909 0.215136 0.520584 O\n0.110585 0.199316 0.184531 O\n0.800683 0.889414 0.184531 O\n0.199316 0.110586 0.815469 O\n0.218962 0.487305 0.892948 O\n0.513090 0.784864 0.479416 O\n0.215135 0.486909 0.479416 O\n0.786975 0.213025 0.835196 O\n0.512694 0.781038 0.892948 O\n0.213024 0.786975 0.164805 O\n0.142653 0.857346 0.537069 O\n0.889414 0.800683 0.815469 O\n0.857346 0.142654 0.462931 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Zn4 Cr4 O16",
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{
"id": "jvasp-119065",
"created_at": "2022-09-04T14:38:50.943247Z",
"updated_at": "2022-09-04T14:38:50.943278Z",
"structure_string": "K2 Mn2 I2 O12\n1.0\n5.083506 -0.000000 0.000000\n-2.541753 4.402446 0.000000\n-0.000000 -0.000000 11.838412\nK Mn I O\n2 2 2 12\ndirect\n0.666668 0.333334 0.250000 K\n0.666668 0.333334 0.750000 K\n0.333334 0.666667 0.500000 Mn\n0.333334 0.666667 -0.000000 Mn\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.664979 0.952148 0.590897 O\n0.664979 0.952148 0.090897 O\n0.664979 0.712831 0.909103 O\n0.664979 0.712831 0.409103 O\n0.287171 0.335023 0.590897 O\n0.287171 0.952148 0.409103 O\n0.287171 0.952148 0.909103 O\n0.047853 0.712831 0.090897 O\n0.047853 0.335023 0.909103 O\n0.047853 0.335023 0.409103 O\n0.287171 0.335023 0.090897 O\n0.047853 0.712831 0.590897 O\n",
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"volume": 264.94201094448266,
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"formula_full": "K2 Mn2 I2 O12",
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"formula_anonymous": "ABCD6",
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"spacegroup": 149
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{
"id": "jvasp-118813",
"created_at": "2022-09-04T14:38:49.268721Z",
"updated_at": "2022-09-04T14:38:49.268745Z",
"structure_string": "Na1 Zn2\n1.0\n5.511361 0.000000 -1.143920\n0.000000 2.755201 0.000000\n-0.981845 0.000000 4.437456\nNa Zn\n1 2\ndirect\n0.466667 0.000000 0.133327 Na\n-0.145555 0.000000 -0.173736 Zn\n0.078888 0.000000 0.440410 Zn\n",
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"volume": 64.28784830060093,
"volume_molar": 12.90501572079152,
"formula_full": "Na1 Zn2",
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"formula_anonymous": "AB2",
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"spacegroup": 65
},
{
"id": "jvasp-34245",
"created_at": "2022-09-04T14:37:13.363423Z",
"updated_at": "2022-09-04T14:37:13.363446Z",
"structure_string": "Rb4 C1 O4\n1.0\n4.907817 -0.000019 -2.194286\n-1.259181 5.424026 -2.816123\n0.023090 -0.137909 6.636952\nRb C O\n4 1 4\ndirect\n0.479548 0.377316 0.290096 Rb\n0.810533 0.912755 0.290091 Rb\n0.189454 0.622692 0.709909 Rb\n0.520429 0.087253 0.709900 Rb\n0.000007 0.499996 -0.000000 C\n0.765746 0.550658 0.836234 O\n0.929497 0.449335 0.163764 O\n0.234279 0.714419 0.163774 O\n0.070511 0.285576 0.836233 O\n",
"nsites": 9,
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"O"
],
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"density": 3.9727988157563536,
"density_atomic": 0.05152748177195234,
"volume": 174.66407614933976,
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"formula_full": "Rb4 C1 O4",
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"formula_anonymous": "AB4C4",
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"spacegroup": 23
},
{
"id": "jvasp-69053",
"created_at": "2022-09-04T14:36:04.773763Z",
"updated_at": "2022-09-04T14:36:04.773790Z",
"structure_string": "Ba1 Ca1 Ti4\n1.0\n-0.000000 4.256127 4.256127\n4.256127 0.000000 4.256127\n4.256127 4.256127 -0.000000\nBa Ca Ti\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ca\n0.087224 0.637593 0.637593 Ti\n0.637593 0.637593 0.637593 Ti\n0.637593 0.087224 0.637593 Ti\n0.637593 0.637593 0.087224 Ti\n",
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{
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"created_at": "2022-09-04T14:36:37.759109Z",
"updated_at": "2022-09-04T14:36:37.759121Z",
"structure_string": "K2 In1 As1 I6\n1.0\n7.338795 -0.000000 4.237055\n2.446265 6.919082 4.237055\n-0.000000 0.000000 8.474110\nK In As I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 In\n0.000000 0.000000 0.000000 As\n0.759202 0.240797 0.240798 I\n0.240797 0.240797 0.759203 I\n0.240796 0.759203 0.759204 I\n0.240796 0.759203 0.240798 I\n0.759202 0.240797 0.759204 I\n0.759202 0.759203 0.240798 I\n",
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{
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"structure_string": "Sc2 Al1 Zn1\n1.0\n0.000000 3.365028 3.365028\n3.365028 0.000000 3.365028\n3.365028 3.365028 -0.000000\nSc Al Zn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.250001 0.250001 0.250001 Al\n0.750001 0.750001 0.750001 Zn\n",
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{
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"created_at": "2022-09-04T14:36:43.298296Z",
"updated_at": "2022-09-04T14:36:43.298324Z",
"structure_string": "Tb1 Mg3\n1.0\n4.465335 -0.000000 2.578062\n1.488445 4.209959 2.578062\n0.000000 0.000000 5.156125\nTb Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.750000 0.749998 Mg\n0.500001 0.500000 0.499998 Mg\n0.250000 0.250000 0.249999 Mg\n",
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{
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"structure_string": "Mg1 Be2 Sn1\n1.0\n3.564997 0.000000 0.000000\n-0.000000 3.564997 0.000000\n-0.000000 0.000000 5.297674\nMg Be Sn\n1 2 1\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.732596 Be\n0.000000 -0.000000 0.267403 Be\n0.500000 0.500000 0.500000 Sn\n",
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}
]
}