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{
"id": "jvasp-38162",
"created_at": "2022-09-04T14:38:15.317241Z",
"updated_at": "2022-09-04T14:38:15.317256Z",
"structure_string": "Hg3 Pd1\n1.0\n4.347217 0.000000 0.000000\n0.000000 4.347217 0.000000\n0.000000 -0.000000 4.347217\nHg Pd\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Mg1 Zr1 Hg2\n1.0\n-11.277887 4.215579 0.372708\n-7.941150 1.454384 2.707647\n-6.521599 5.469496 0.248906\nMg Zr Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Zr\n0.750056 -0.000028 -0.000029 Hg\n0.249943 0.000029 0.000029 Hg\n",
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{
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"structure_string": "Pd4\n1.0\n2.778554 -0.000000 0.000000\n-1.389276 2.406298 0.000000\n-0.000000 -0.000000 9.151750\nPd\n4\ndirect\n0.000000 0.000000 0.000000 Pd\n0.333332 0.666667 0.250000 Pd\n0.000000 0.000000 0.500000 Pd\n0.666665 0.333334 0.750000 Pd\n",
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"elements": [
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{
"id": "jvasp-94385",
"created_at": "2022-09-04T14:36:09.006232Z",
"updated_at": "2022-09-04T14:36:09.006266Z",
"structure_string": "Mg1 Zn5\n1.0\n2.975116 -0.000000 -0.000000\n-1.487559 2.576526 0.000000\n0.000000 0.000000 12.824073\nMg Zn\n1 5\ndirect\n0.666668 0.333333 0.000000 Mg\n0.000000 0.000000 0.822730 Zn\n0.666668 0.333333 0.660919 Zn\n0.000000 0.000000 0.500000 Zn\n0.666668 0.333333 0.339081 Zn\n0.000000 0.000000 0.177270 Zn\n",
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"volume": 98.30246641410525,
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"formula_full": "Mg1 Zn5",
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"spacegroup": 187
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{
"id": "jvasp-5653",
"created_at": "2022-09-04T14:38:07.341064Z",
"updated_at": "2022-09-04T14:38:07.341083Z",
"structure_string": "Al2 Te2 I14\n1.0\n0.000000 7.769011 -0.242164\n7.404501 0.000000 0.000000\n0.000000 -3.718428 -13.941911\nAl Te I\n2 2 14\ndirect\n0.694303 0.998598 0.349867 Al\n0.694303 0.001402 0.849867 Al\n0.002646 0.598360 0.492573 Te\n0.002646 0.401640 0.992573 Te\n0.469732 0.821527 0.224844 I\n0.469731 0.178473 0.724844 I\n0.651885 0.339871 0.327672 I\n0.651884 0.660128 0.827672 I\n0.666221 0.883161 0.513625 I\n0.666221 0.116839 0.013625 I\n0.008904 0.067768 0.827557 I\n0.950791 0.634565 0.134027 I\n0.217275 0.844849 0.612439 I\n0.217275 0.155151 0.112439 I\n0.276142 0.423031 0.432874 I\n0.950790 0.365434 0.634027 I\n0.276142 0.576969 0.932874 I\n0.008904 0.932232 0.327557 I\n",
"nsites": 18,
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"elements": [
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"density": 4.282996376835354,
"density_atomic": 0.022258357287127297,
"volume": 808.6850151520374,
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"formula_full": "Al2 Te2 I14",
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{
"id": "jvasp-37641",
"created_at": "2022-09-04T14:37:59.903830Z",
"updated_at": "2022-09-04T14:37:59.903855Z",
"structure_string": "Tm2 Tl1 Hg1\n1.0\n-0.000000 3.687913 3.687913\n3.687913 -0.000000 3.687913\n3.687913 3.687913 0.000000\nTm Tl Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.749999 0.749999 0.749999 Tl\n0.250001 0.250001 0.250001 Hg\n",
"nsites": 4,
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"elements": [
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"spacegroup": 225
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{
"id": "jvasp-50540",
"created_at": "2022-09-04T14:37:11.222799Z",
"updated_at": "2022-09-04T14:37:11.222811Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n0.000021 8.028040 0.000000\n4.014010 -4.014031 8.320830\n8.028040 -0.000021 -0.000000\nBa Ca I\n2 2 8\ndirect\n0.875000 0.250000 0.375000 Ba\n0.125000 0.750000 0.625000 Ba\n0.625000 0.750000 0.125000 Ca\n0.375000 0.250000 0.875000 Ca\n0.080489 0.056053 0.224932 I\n0.275068 0.556053 0.024435 I\n0.780986 0.556053 0.419511 I\n0.524435 0.943947 0.280986 I\n0.475565 0.056053 0.719014 I\n0.219014 0.443947 0.580489 I\n0.724932 0.443947 0.975565 I\n0.919511 0.943947 0.775068 I\n",
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"volume": 536.2727193575621,
"volume_molar": 26.912581680993462,
"formula_full": "Ba2 Ca2 I8",
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"formula_anonymous": "ABC4",
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"spacegroup": 88
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{
"id": "jvasp-107073",
"created_at": "2022-09-04T14:36:55.375137Z",
"updated_at": "2022-09-04T14:36:55.375155Z",
"structure_string": "Ce1 Ga3 Cu1\n1.0\n3.982329 0.040697 -4.513042\n-0.539218 3.945865 -4.513042\n-0.035150 -0.040697 6.018743\nCe Ga Cu\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.618004 0.618004 0.000000 Ga\n0.381996 0.381996 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.749999 0.499999 Cu\n",
"nsites": 5,
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"formula_full": "Ce1 Ga3 Cu1",
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{
"id": "jvasp-38182",
"created_at": "2022-09-04T14:37:55.884308Z",
"updated_at": "2022-09-04T14:37:55.884330Z",
"structure_string": "K1 Sr3\n1.0\n-3.014769 3.014769 6.137338\n3.014769 -3.014769 6.137338\n3.014769 3.014769 -6.137338\nK Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.749998 0.250000 0.499998 Sr\n0.250000 0.749998 0.499998 Sr\n0.500001 0.500001 0.000000 Sr\n",
"nsites": 4,
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{
"id": "jvasp-36882",
"created_at": "2022-09-04T14:38:07.832061Z",
"updated_at": "2022-09-04T14:38:07.832077Z",
"structure_string": "Rb1 Sn1 Cl3\n1.0\n5.541023 0.001732 0.024952\n-0.002056 5.541047 0.025634\n-0.030519 -0.034437 5.563445\nRb Sn Cl\n1 1 3\ndirect\n0.005537 0.005929 0.041332 Rb\n0.506060 0.510266 0.483580 Sn\n0.505623 0.513596 0.987157 Cl\n0.506640 0.010414 0.459217 Cl\n0.006139 0.509793 0.458715 Cl\n",
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{
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"structure_string": "Eu2 Zn4 Sn4\n1.0\n4.490540 0.000000 -0.000000\n-0.000000 4.490540 0.000000\n-0.000000 -0.000000 11.563060\nEu Zn Sn\n2 4 4\ndirect\n0.750000 0.750000 0.255348 Eu\n0.250000 0.250000 0.744652 Eu\n0.250000 0.750000 0.000000 Zn\n0.750000 0.250000 0.000000 Zn\n0.250000 0.250000 0.358455 Zn\n0.750000 0.750000 0.641545 Zn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.250000 0.250000 0.137546 Sn\n0.750000 0.750000 0.862454 Sn\n",
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"volume": 233.16852086834032,
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{
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"created_at": "2022-09-04T14:36:11.413731Z",
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"structure_string": "Ba4 In1 Ge1\n1.0\n0.000000 4.973344 4.973344\n4.973344 -0.000000 4.973344\n4.973344 4.973344 0.000000\nBa In Ge\n4 1 1\ndirect\n0.126988 0.624337 0.624337 Ba\n0.624337 0.624337 0.624337 Ba\n0.624337 0.126988 0.624337 Ba\n0.624337 0.624337 0.126988 Ba\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ge\n",
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