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{
"id": "jvasp-86701",
"created_at": "2022-09-04T14:36:08.215256Z",
"updated_at": "2022-09-04T14:36:08.215272Z",
"structure_string": "Cr1 Fe2 Se4\n1.0\n3.368546 -0.000936 -0.926711\n-0.743973 5.565914 -2.700433\n-0.008193 -0.030767 6.559767\nCr Fe Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.257516 0.306596 0.515450 Fe\n0.742487 0.693402 0.484550 Fe\n0.636371 0.975411 0.272527 Se\n0.889083 0.550375 0.778241 Se\n0.110919 0.449623 0.221759 Se\n0.363631 0.024587 0.727473 Se\n",
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{
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"structure_string": "Nb4 Se8\n1.0\n3.497786 0.000000 0.000000\n-1.748893 3.018857 0.000000\n0.000000 0.000000 25.650955\nNb Se\n4 8\ndirect\n0.250180 0.000286 0.376630 Nb\n0.249893 -0.000286 0.623370 Nb\n0.749821 -0.000286 0.876630 Nb\n0.750108 0.000286 0.123370 Nb\n0.084156 0.668414 0.189044 Se\n0.415743 0.331587 0.810957 Se\n0.916364 0.332686 0.557984 Se\n0.416324 0.332686 0.942016 Se\n0.584259 0.668414 0.310956 Se\n0.083639 0.667315 0.057984 Se\n0.915846 0.331587 0.689044 Se\n0.583678 0.667315 0.442016 Se\n",
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{
"id": "jvasp-8670",
"created_at": "2022-09-04T14:36:52.566235Z",
"updated_at": "2022-09-04T14:36:52.566255Z",
"structure_string": "Sb2 Te2 I2\n1.0\n4.282476 0.000127 -0.000345\n-2.140743 6.947513 -0.092674\n-2.137393 -1.030896 7.342200\nSb Te I\n2 2 2\ndirect\n0.378346 0.511919 0.245405 Sb\n0.621656 0.488080 0.754595 Sb\n0.077804 0.252176 0.903149 Te\n0.922198 0.747823 0.096851 Te\n0.783578 0.202467 0.365059 I\n0.216424 0.797532 0.634940 I\n",
"nsites": 6,
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"elements": [
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"volume": 218.03622984591368,
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"formula_full": "Sb2 Te2 I2",
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"spacegroup": 12
},
{
"id": "jvasp-867",
"created_at": "2022-09-04T14:38:01.991215Z",
"updated_at": "2022-09-04T14:38:01.991241Z",
"structure_string": "Cu1\n1.0\n2.220595 0.000015 1.282085\n0.740212 2.093592 1.282085\n0.000021 0.000015 2.564134\nCu\n1\ndirect\n-0.000000 0.000000 -0.000000 Cu\n",
"nsites": 1,
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"elements": [
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"formula_full": "Cu1",
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"energy_above_hull": 4.499999999296733e-07,
"spacegroup": 225
},
{
"id": "jvasp-86699",
"created_at": "2022-09-04T14:35:48.185287Z",
"updated_at": "2022-09-04T14:35:48.185314Z",
"structure_string": "Ho10 Ni2 Pb6\n1.0\n9.068445 -0.000000 0.000000\n-4.534222 7.853504 -0.000000\n0.000000 0.000000 6.641402\nHo Ni Pb\n10 2 6\ndirect\n0.000000 0.761160 0.750000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.238840 0.238840 0.750000 Ho\n0.666667 0.333333 0.500000 Ho\n0.000000 0.238840 0.250000 Ho\n0.761160 0.000000 0.750000 Ho\n0.761160 0.761160 0.250000 Ho\n0.333333 0.666667 0.500000 Ho\n0.238840 0.000000 0.250000 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.600823 0.250000 Pb\n0.399176 0.399176 0.250000 Pb\n0.600823 0.600823 0.750000 Pb\n0.600823 0.000000 0.250000 Pb\n0.399176 0.000000 0.750000 Pb\n0.000000 0.399176 0.750000 Pb\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.03805541338021785,
"volume": 472.99446783455124,
"volume_molar": 15.824662577783112,
"formula_full": "Ho10 Ni2 Pb6",
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"formula_anonymous": "AB3C5",
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"spacegroup": 193
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{
"id": "jvasp-86697",
"created_at": "2022-09-04T14:35:43.974457Z",
"updated_at": "2022-09-04T14:35:43.974482Z",
"structure_string": "Dy1 B6\n1.0\n4.089079 0.000000 0.000000\n-0.000000 4.089079 -0.000000\n0.000000 -0.000000 4.089079\nDy B\n1 6\ndirect\n0.000000 0.000000 0.000000 Dy\n0.198614 0.500000 0.500000 B\n0.500000 0.801386 0.500000 B\n0.500000 0.198614 0.500000 B\n0.801386 0.500000 0.500000 B\n0.500000 0.500000 0.198614 B\n0.500000 0.500000 0.801386 B\n",
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"elements": [
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"density": 5.522021784098972,
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"volume": 68.37171966683583,
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"formula_full": "Dy1 B6",
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},
{
"id": "jvasp-86695",
"created_at": "2022-09-04T14:35:41.048650Z",
"updated_at": "2022-09-04T14:35:41.048673Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368097 0.039047 1.932409\n2.754388 5.741736 1.932409\n-0.037039 -0.023470 9.834079\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397295 0.397295 0.829109 Rb\n0.602705 0.602706 0.170891 Rb\n0.866074 0.866075 0.400908 Hg\n0.133926 0.133926 0.599092 Hg\n0.000000 0.000000 0.000000 Pd\n0.085111 0.085111 0.305976 Cl\n0.106719 0.623961 0.134386 Cl\n0.647880 0.647881 0.503489 Cl\n0.376039 0.893282 0.865614 Cl\n0.352119 0.352120 0.496511 Cl\n0.623961 0.106720 0.134386 Cl\n0.893281 0.376040 0.865614 Cl\n0.914889 0.914890 0.694024 Cl\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.449349676303782,
"density_atomic": 0.03620292627704166,
"volume": 359.08699480583266,
"volume_molar": 16.634403290816255,
"formula_full": "Rb2 Hg2 Pd1 Cl8",
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"formula_anonymous": "AB2C2D8",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-86694",
"created_at": "2022-09-04T14:36:13.503536Z",
"updated_at": "2022-09-04T14:36:13.503551Z",
"structure_string": "Nb2 Br10\n1.0\n6.503387 -0.005268 -0.099435\n-3.161757 5.921287 -2.290263\n0.002286 -0.002082 9.660430\nNb Br\n2 10\ndirect\n0.107668 0.222816 0.723861 Nb\n0.892333 0.777184 0.276139 Nb\n0.875420 0.385324 0.648070 Br\n0.249078 0.188102 0.454451 Br\n0.124580 0.614676 0.351930 Br\n0.541536 0.412071 0.164747 Br\n0.458465 0.587930 0.835253 Br\n0.688371 0.995979 0.251731 Br\n0.750923 0.811899 0.545549 Br\n0.076829 0.813419 0.060853 Br\n0.923172 0.186581 0.939147 Br\n0.311630 0.004021 0.748269 Br\n",
"nsites": 12,
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"elements": [
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"Br"
],
"chemical_system": "Br-Nb",
"density": 4.398367390821603,
"density_atomic": 0.03227396657856775,
"volume": 371.8167077724146,
"volume_molar": 18.65943792604389,
"formula_full": "Nb2 Br10",
"formula_reduced": "NbBr5",
"formula_anonymous": "AB5",
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"spacegroup": 2
},
{
"id": "jvasp-86693",
"created_at": "2022-09-04T14:36:07.582389Z",
"updated_at": "2022-09-04T14:36:07.582402Z",
"structure_string": "Rb1 La1 Si1 C4 N8\n1.0\n5.935581 -0.000164 3.361161\n2.967387 5.978206 1.681003\n0.022136 0.000483 6.882291\nRb La Si C N\n1 1 1 4 8\ndirect\n-0.000037 -0.000000 0.000002 Rb\n0.750004 0.500000 0.500000 La\n0.250000 0.499997 0.499994 Si\n0.558524 0.082547 0.543923 C\n0.897544 0.543969 0.917443 C\n0.358948 0.456035 0.082553 C\n0.184995 0.917453 0.456076 C\n0.516968 0.389986 0.898177 N\n0.994589 0.469720 0.722473 N\n0.282965 0.722447 0.530255 N\n0.535662 0.277559 0.469745 N\n0.092988 0.101872 0.390102 N\n0.584958 0.898126 0.609899 N\n0.186775 0.530280 0.277521 N\n0.805121 0.610016 0.101826 N\n",
"nsites": 15,
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"elements": [
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"C",
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],
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"density_atomic": 0.06153325423905445,
"volume": 243.77062753296855,
"volume_molar": 9.786806881047122,
"formula_full": "Rb1 La1 Si1 C4 N8",
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"spacegroup": 82
},
{
"id": "jvasp-86692",
"created_at": "2022-09-04T14:36:04.831287Z",
"updated_at": "2022-09-04T14:36:04.831303Z",
"structure_string": "Nd1 Mg2 Ni9\n1.0\n4.660954 -0.007224 6.956523\n2.109700 4.156164 6.956523\n-0.011789 -0.007224 8.373622\nNd Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Nd\n0.855661 0.855663 0.855662 Mg\n0.144337 0.144338 0.144337 Mg\n0.917544 0.412977 0.412975 Ni\n0.587024 0.587024 0.082455 Ni\n0.666485 0.666487 0.666485 Ni\n0.412975 0.917545 0.412976 Ni\n0.587023 0.082456 0.587024 Ni\n0.333514 0.333514 0.333514 Ni\n0.499999 0.500001 0.500000 Ni\n0.412975 0.412977 0.917545 Ni\n0.082455 0.587024 0.587024 Ni\n",
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],
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"density": 7.354669029780379,
"density_atomic": 0.07370623771070077,
"volume": 162.8084728337426,
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"formula_full": "Nd1 Mg2 Ni9",
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{
"id": "jvasp-86691",
"created_at": "2022-09-04T14:36:00.911081Z",
"updated_at": "2022-09-04T14:36:00.911113Z",
"structure_string": "Er6 Co2 Si6\n1.0\n4.086121 -0.000000 0.674653\n2.014752 5.174609 0.508782\n0.008243 -0.024464 12.661433\nEr Co Si\n6 2 6\ndirect\n0.747384 0.734068 0.771162 Er\n0.399968 0.280897 0.919164 Er\n0.600030 0.719104 0.080835 Er\n0.475507 0.669372 0.379612 Er\n0.252614 0.265933 0.228838 Er\n0.524491 0.330629 0.620387 Er\n0.752587 0.078409 0.416415 Co\n0.247411 0.921592 0.583584 Co\n0.051375 0.139001 0.758248 Si\n0.139630 0.265050 0.455689 Si\n0.860368 0.734951 0.544310 Si\n0.948623 0.861000 0.241752 Si\n0.882658 0.158859 0.075826 Si\n0.117340 0.841142 0.924173 Si\n",
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{
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"created_at": "2022-09-04T14:35:56.174260Z",
"updated_at": "2022-09-04T14:35:56.174283Z",
"structure_string": "U12 Mn2\n1.0\n5.021646 -0.000000 1.808202\n2.510822 7.184843 0.904101\n0.076688 -0.000000 7.664054\nU Mn\n12 2\ndirect\n0.098650 0.683657 0.119043 U\n0.901351 0.316342 0.880956 U\n0.093667 0.312665 0.500000 U\n0.593668 0.500000 0.312665 U\n0.598651 0.119043 0.683657 U\n0.282307 0.316342 0.119043 U\n0.782308 0.119043 0.316342 U\n0.906334 0.687334 0.499999 U\n0.401350 0.880957 0.316342 U\n0.217694 0.880957 0.683657 U\n0.406333 0.500000 0.687334 U\n0.717694 0.683657 0.880956 U\n0.250000 0.000000 -0.000000 Mn\n0.750001 0.000000 -0.000000 Mn\n",
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}
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}