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{
"id": "jvasp-50442",
"created_at": "2022-09-04T14:37:18.105482Z",
"updated_at": "2022-09-04T14:37:18.105492Z",
"structure_string": "K4 Sr4 O6\n1.0\n0.000000 7.067478 0.017058\n7.113789 0.000000 0.000000\n0.000000 -3.426015 -6.241302\nK Sr O\n4 4 6\ndirect\n0.902783 0.345334 0.115886 K\n0.402783 0.154666 0.115887 K\n0.597216 0.845334 0.884113 K\n0.097216 0.654666 0.884113 K\n0.581334 0.621865 0.341345 Sr\n0.918665 0.121865 0.658654 Sr\n0.081334 0.878135 0.341345 Sr\n0.418665 0.378135 0.658654 Sr\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.736481 0.923099 0.342472 O\n0.763518 0.423099 0.657527 O\n0.236481 0.576901 0.342473 O\n0.263518 0.076901 0.657527 O\n",
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{
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"structure_string": "Tl2 Pd3 S2\n1.0\n5.109617 -0.005178 2.880149\n1.680327 4.825424 2.880149\n-0.007294 -0.005178 5.865441\nTl Pd S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500001 0.499999 0.500000 Tl\n0.000000 -0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.719671 0.719669 0.719670 S\n0.280331 0.280330 0.280330 S\n",
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"formula_full": "Tl2 Pd3 S2",
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"spacegroup": 166
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{
"id": "jvasp-94832",
"created_at": "2022-09-04T14:35:40.729984Z",
"updated_at": "2022-09-04T14:35:40.730010Z",
"structure_string": "Rh3 Pb2 Se2\n1.0\n2.910142 1.680171 4.898367\n-2.910142 1.680171 4.898367\n0.000000 -3.360342 4.898367\nRh Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.787895 0.787895 0.787895 Se\n0.212106 0.212106 0.212106 Se\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.04871108505326612,
"volume": 143.70445643625925,
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"formula_full": "Rh3 Pb2 Se2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "jvasp-94903",
"created_at": "2022-09-04T14:36:31.868536Z",
"updated_at": "2022-09-04T14:36:31.868563Z",
"structure_string": "In2 Ni3 Se2\n1.0\n-4.814592 -0.000000 2.615198\n-3.117561 4.505594 0.000000\n-4.800564 0.009707 -3.098418\nIn Ni Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n-0.000001 0.000000 0.500000 Ni\n0.716531 0.716531 0.850406 Se\n0.283469 0.283469 0.149593 Se\n",
"nsites": 7,
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"elements": [
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"Se"
],
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"density": 7.5662854016316015,
"density_atomic": 0.05658909951896899,
"volume": 123.69873455317239,
"volume_molar": 10.641874161615425,
"formula_full": "In2 Ni3 Se2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "jvasp-98053",
"created_at": "2022-09-04T14:36:07.627986Z",
"updated_at": "2022-09-04T14:36:07.627997Z",
"structure_string": "Bi2 Pd3 S2\n1.0\n5.172403 -0.063530 2.497890\n1.541224 4.937856 2.497890\n-0.087503 -0.063530 5.743305\nBi Pd S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Bi\n0.499999 0.500000 0.500000 Bi\n-0.000001 0.500000 -0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.718347 0.718348 0.718348 S\n0.281652 0.281652 0.281652 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 8.935551653189723,
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"volume": 148.9190999165846,
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"formula_full": "Bi2 Pd3 S2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 166
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{
"id": "jvasp-86735",
"created_at": "2022-09-04T14:36:06.131351Z",
"updated_at": "2022-09-04T14:36:06.131378Z",
"structure_string": "Tb2 B2 C3\n1.0\n3.287461 0.000000 -0.818806\n0.000000 3.708363 0.000000\n-0.042094 0.000000 6.839889\nTb B C\n2 2 3\ndirect\n0.863692 0.000000 0.727383 Tb\n0.136308 0.000000 0.272617 Tb\n0.716779 0.500000 0.433557 B\n0.283222 0.500000 0.566443 B\n0.399418 0.500000 0.798833 C\n0.500000 0.500000 -0.000000 C\n0.600583 0.500000 0.201167 C\n",
"nsites": 7,
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"elements": [
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"density": 7.489259765209952,
"density_atomic": 0.08407605856681317,
"volume": 83.2579466654859,
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"formula_full": "Tb2 B2 C3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 65
},
{
"id": "jvasp-14125",
"created_at": "2022-09-04T14:38:06.324547Z",
"updated_at": "2022-09-04T14:38:06.324566Z",
"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
"nsites": 14,
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"elements": [
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"density": 6.194092755874457,
"density_atomic": 0.03517219301836694,
"volume": 398.041714165767,
"volume_molar": 17.121880221842392,
"formula_full": "Tl4 Sn4 S6",
"formula_reduced": "Tl2Sn2S3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.7836355142857144,
"spacegroup": 15
},
{
"id": "jvasp-85374",
"created_at": "2022-09-04T14:36:21.841817Z",
"updated_at": "2022-09-04T14:36:21.841836Z",
"structure_string": "Te4 Pd6 Pb4\n1.0\n6.038574 -0.000000 0.000000\n-0.000000 6.530267 0.000000\n0.000000 0.000000 8.705158\nTe Pd Pb\n4 6 4\ndirect\n0.250000 0.672431 0.540631 Te\n0.750000 0.327570 0.040631 Te\n0.250000 0.672431 0.959369 Te\n0.750000 0.327570 0.459369 Te\n0.000000 0.000000 0.500000 Pd\n0.750000 0.203547 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.796453 0.250000 Pd\n0.250000 0.250651 0.250000 Pb\n0.750000 0.749350 0.750000 Pb\n0.250000 0.201130 0.750000 Pb\n0.750000 0.798870 0.250000 Pb\n",
"nsites": 14,
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"elements": [
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"Pb"
],
"chemical_system": "Pb-Pd-Te",
"density": 9.566914962609005,
"density_atomic": 0.04078364580889514,
"volume": 343.2748525132229,
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"formula_full": "Te4 Pd6 Pb4",
"formula_reduced": "Te2Pd3Pb2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 59
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{
"id": "jvasp-16297",
"created_at": "2022-09-04T14:37:49.620062Z",
"updated_at": "2022-09-04T14:37:49.620077Z",
"structure_string": "Ba3 Al2 Ge2\n1.0\n4.262379 0.000000 -0.904002\n-0.264925 4.971859 -1.249126\n0.019693 0.012319 10.593434\nBa Al Ge\n3 2 2\ndirect\n0.814921 0.814928 0.629844 Ba\n0.500000 -0.000000 0.000000 Ba\n0.185078 0.185072 0.370156 Ba\n0.934948 0.434955 0.869898 Al\n0.065051 0.565046 0.130102 Al\n0.363925 0.363936 0.727852 Ge\n0.636073 0.636065 0.272148 Ge\n",
"nsites": 7,
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"elements": [
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"density": 4.517916536723504,
"density_atomic": 0.031159228252401205,
"volume": 224.65254733838162,
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"formula_full": "Ba3 Al2 Ge2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 71
},
{
"id": "jvasp-35263",
"created_at": "2022-09-04T14:38:06.797823Z",
"updated_at": "2022-09-04T14:38:06.797852Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n7.341324 -0.000000 -0.000000\n-0.000000 7.341324 -0.000000\n-0.000000 -0.000000 12.082831\nNa Zn Se\n8 8 12\ndirect\n0.940684 0.344648 0.445614 Na\n0.059316 0.655352 0.945614 Na\n0.844647 0.559315 0.695614 Na\n0.155352 0.440684 0.195614 Na\n0.655352 0.059316 0.054386 Na\n0.344648 0.940684 0.554386 Na\n0.559315 0.844647 0.304386 Na\n0.440684 0.155352 0.804386 Na\n0.690247 0.523095 0.115789 Zn\n0.309752 0.476905 0.615789 Zn\n0.023095 0.809752 0.365789 Zn\n0.976904 0.190247 0.865789 Zn\n0.476905 0.309752 0.384211 Zn\n0.809752 0.023095 0.634211 Zn\n0.190247 0.976904 0.134211 Zn\n0.523095 0.690247 0.884211 Zn\n0.781844 0.781844 0.500000 Se\n0.585296 0.277939 0.580528 Se\n0.414703 0.722060 0.080528 Se\n0.777939 0.914703 0.830528 Se\n0.222060 0.085296 0.330528 Se\n0.722060 0.414703 0.919472 Se\n0.277939 0.585296 0.419472 Se\n0.914703 0.777939 0.169472 Se\n0.085296 0.222060 0.669472 Se\n0.718155 0.281844 0.250000 Se\n0.281844 0.718155 0.750000 Se\n0.218155 0.218155 0.000000 Se\n",
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},
{
"id": "jvasp-109194",
"created_at": "2022-09-04T14:38:26.908982Z",
"updated_at": "2022-09-04T14:38:26.909001Z",
"structure_string": "Cr3 Te2 Se2\n1.0\n6.389627 -0.002309 3.108755\n5.209025 3.700459 3.108755\n-0.001999 -0.000637 6.642084\nCr Te Se\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.261434 0.261432 0.774749 Cr\n0.738568 0.738567 0.225249 Cr\n0.370399 0.370398 0.301473 Te\n0.629603 0.629601 0.698524 Te\n0.127217 0.127217 0.192348 Se\n0.872784 0.872782 0.807650 Se\n",
"nsites": 7,
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"spacegroup": 12
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{
"id": "jvasp-94837",
"created_at": "2022-09-04T14:35:55.873193Z",
"updated_at": "2022-09-04T14:35:55.873223Z",
"structure_string": "In2 Rh3 S2\n1.0\n2.839945 1.639644 4.570413\n-2.839945 1.639644 4.570413\n-0.000000 -3.279286 4.570413\nIn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.499999 0.499999 0.500001 In\n-0.000000 -0.000000 0.500000 Rh\n-0.000001 0.500000 0.000000 Rh\n0.500000 -0.000001 0.000000 Rh\n0.714945 0.714945 0.714947 S\n0.285054 0.285054 0.285055 S\n",
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"formula_full": "In2 Rh3 S2",
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"spacegroup": 166
}
]
}