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{
"id": "jvasp-99471",
"created_at": "2022-09-04T14:36:02.216695Z",
"updated_at": "2022-09-04T14:36:02.216717Z",
"structure_string": "Li2 Tl1 Sb1\n1.0\n4.313172 -0.000000 2.490211\n1.437724 4.066497 2.490211\n-0.000000 -0.000000 4.980422\nLi Tl Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Tl\n0.499999 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Fe6 P4 H16 O24\n1.0\n10.382884 0.000000 -2.064133\n0.000000 4.702256 0.000000\n-0.121115 0.000000 9.121466\nFe P H O\n6 4 16 24\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.668930 0.429007 0.326612 Fe\n0.831070 0.929008 0.673389 Fe\n0.331070 0.570994 0.673389 Fe\n0.168930 0.070993 0.326612 Fe\n0.449974 0.971269 0.238641 P\n0.050026 0.471268 0.761360 P\n0.949974 0.528733 0.238641 P\n0.550026 0.028732 0.761360 P\n0.674995 0.435173 0.614953 H\n0.407555 0.292332 0.445011 H\n0.592445 0.707669 0.554990 H\n0.907554 0.207668 0.445011 H\n0.325005 0.564828 0.385048 H\n0.174995 0.064827 0.614953 H\n0.825005 0.935174 0.385048 H\n0.092446 0.792333 0.554990 H\n0.238845 0.720857 0.911483 H\n0.738844 0.779145 0.911483 H\n0.761155 0.279144 0.088518 H\n0.142896 0.443385 0.057112 H\n0.357104 0.943385 0.942889 H\n0.857104 0.556616 0.942889 H\n0.642896 0.056616 0.057112 H\n0.261156 0.220856 0.088518 H\n0.968331 0.654906 0.635931 O\n0.468331 0.845095 0.635931 O\n0.031669 0.345095 0.364069 O\n0.668783 0.247788 0.101284 O\n0.168783 0.252212 0.101284 O\n0.331217 0.752213 0.898717 O\n0.531669 0.154905 0.364070 O\n0.825272 0.107815 0.451618 O\n0.674727 0.607815 0.548383 O\n0.831217 0.747789 0.898717 O\n0.327054 0.856908 0.286700 O\n0.405564 0.158857 0.094422 O\n0.672946 0.143092 0.713301 O\n0.827054 0.643093 0.286700 O\n0.094436 0.658858 0.905578 O\n0.594436 0.841144 0.905579 O\n0.905564 0.341143 0.094422 O\n0.032234 0.782103 0.201082 O\n0.467766 0.282102 0.798919 O\n0.967766 0.217898 0.798919 O\n0.532234 0.717899 0.201082 O\n0.174728 0.892186 0.548382 O\n0.172946 0.356908 0.713301 O\n0.325273 0.392186 0.451618 O\n",
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"density_atomic": 0.11257164386194461,
"volume": 444.16158709842506,
"volume_molar": 5.349607195383431,
"formula_full": "Fe6 P4 H16 O24",
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{
"id": "jvasp-66615",
"created_at": "2022-09-04T14:36:02.205588Z",
"updated_at": "2022-09-04T14:36:02.205626Z",
"structure_string": "Ba4 Fe1 Pt1\n1.0\n0.000000 4.723279 4.723279\n4.723279 -0.000000 4.723279\n4.723279 4.723279 0.000000\nBa Fe Pt\n4 1 1\ndirect\n0.123927 0.625358 0.625358 Ba\n0.625358 0.625358 0.625358 Ba\n0.625358 0.123927 0.625358 Ba\n0.625358 0.625358 0.123927 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"density_atomic": 0.02847019590224631,
"volume": 210.74670580424765,
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{
"id": "jvasp-61272",
"created_at": "2022-09-04T14:36:02.204462Z",
"updated_at": "2022-09-04T14:36:02.204487Z",
"structure_string": "Te4 Au4 I4\n1.0\n0.000000 7.411260 -0.195766\n7.735952 0.000000 0.000000\n0.000000 -2.140331 -6.923136\nTe Au I\n4 4 4\ndirect\n-0.014410 0.862192 0.681301 Te\n0.514411 0.362192 0.318699 Te\n0.014411 0.137807 0.318699 Te\n0.485590 0.637807 0.681302 Te\n0.230297 0.863829 0.468441 Au\n0.269704 0.363829 0.531560 Au\n0.769704 0.136171 0.531560 Au\n0.730297 0.636171 0.468441 Au\n0.389403 0.910760 0.174367 I\n0.110598 0.410760 0.825634 I\n0.610598 0.089240 0.825634 I\n0.889403 0.589240 0.174367 I\n",
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{
"id": "jvasp-63976",
"created_at": "2022-09-04T14:36:02.200979Z",
"updated_at": "2022-09-04T14:36:02.201008Z",
"structure_string": "Ba4 Be1 P1\n1.0\n0.000000 4.872151 4.872151\n4.872151 0.000000 4.872151\n4.872151 4.872151 0.000000\nBa Be P\n4 1 1\ndirect\n0.121251 0.626250 0.626250 Ba\n0.626250 0.626250 0.626250 Ba\n0.626250 0.121251 0.626250 Ba\n0.626250 0.626250 0.121251 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 P\n",
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{
"id": "jvasp-74190",
"created_at": "2022-09-04T14:36:02.197223Z",
"updated_at": "2022-09-04T14:36:02.197247Z",
"structure_string": "Mg2 Ti1 Be1\n1.0\n-2.267641 2.267641 3.207437\n2.267641 -2.267641 3.207437\n2.267641 2.267641 -3.207437\nMg Ti Be\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.500001 0.500001 0.000000 Ti\n0.750000 0.250000 0.500000 Be\n",
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"spacegroup": 216
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{
"id": "jvasp-66343",
"created_at": "2022-09-04T14:36:02.195417Z",
"updated_at": "2022-09-04T14:36:02.195445Z",
"structure_string": "Ba4 Sc1 Mo1\n1.0\n0.000000 4.838218 4.838218\n4.838218 0.000000 4.838218\n4.838218 4.838218 -0.000000\nBa Sc Mo\n4 1 1\ndirect\n0.127360 0.624214 0.624214 Ba\n0.624214 0.624214 0.624214 Ba\n0.624214 0.127360 0.624214 Ba\n0.624214 0.624214 0.127360 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Mo\n",
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{
"id": "jvasp-96851",
"created_at": "2022-09-04T14:36:02.193611Z",
"updated_at": "2022-09-04T14:36:02.193640Z",
"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.512040 0.000000 0.000000\n0.000000 6.749466 0.000000\n0.000000 0.000000 17.177215\nRb P Pb S\n4 4 4 16\ndirect\n0.006652 0.004970 0.042111 Rb\n0.506652 0.495030 0.957889 Rb\n0.993348 0.504970 0.457889 Rb\n0.493348 0.995031 0.542111 Rb\n0.221038 0.011281 0.347475 P\n0.278962 0.988720 0.847476 P\n0.721038 0.488719 0.652525 P\n0.778962 0.511281 0.152525 P\n0.213678 0.524132 0.728972 Pb\n0.713678 0.975869 0.271028 Pb\n0.786322 0.024132 0.771029 Pb\n0.286322 0.475868 0.228972 Pb\n0.461800 0.492624 0.584854 S\n0.389907 0.758228 0.367277 S\n0.849740 0.533074 0.270313 S\n0.594716 0.749267 0.126118 S\n0.094716 0.750734 0.873882 S\n0.650260 0.466927 0.770313 S\n0.110093 0.241773 0.867277 S\n0.150260 0.033073 0.229687 S\n0.961800 0.007376 0.415146 S\n0.889907 0.741773 0.632723 S\n0.905284 0.250734 0.626119 S\n0.405284 0.249266 0.373882 S\n0.538199 0.992625 0.915146 S\n0.349740 0.966927 0.729687 S\n0.038200 0.507376 0.084854 S\n0.610093 0.258228 0.132723 S\n",
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{
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"structure_string": "Mo2 W2 S8\n1.0\n3.192042 -0.000000 0.000000\n-1.596021 2.764352 0.000036\n0.000000 0.000501 32.958080\nMo W S\n2 2 8\ndirect\n0.333366 0.666731 0.091370 Mo\n0.666633 0.333267 0.280700 Mo\n0.333363 0.666726 0.470318 W\n0.666612 0.333225 0.660526 W\n0.333321 0.666643 0.328225 S\n0.333255 0.666512 0.708295 S\n0.666723 0.333446 0.043880 S\n0.666720 0.333440 0.422514 S\n0.666683 0.333367 0.138903 S\n0.666702 0.333405 0.518123 S\n0.333326 0.666653 0.233175 S\n0.333289 0.666580 0.612720 S\n",
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{
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"structure_string": "Fe6 C2\n1.0\n0.000005 -0.000003 -4.297259\n-2.319407 -4.017336 0.000000\n-2.319338 4.017297 -0.000002\nFe C\n6 2\ndirect\n0.500000 0.681073 -0.000000 Fe\n0.499992 0.318927 0.318919 Fe\n0.500008 0.000007 0.681081 Fe\n-0.000000 0.318961 0.000000 Fe\n0.999988 0.681088 0.681070 Fe\n0.000012 0.000018 0.318930 Fe\n0.250007 0.666687 0.333347 C\n0.749993 0.333339 0.666654 C\n",
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{
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"created_at": "2022-09-04T14:36:02.188179Z",
"updated_at": "2022-09-04T14:36:02.188202Z",
"structure_string": "Yb2 Ge6 Pt1\n1.0\n4.182932 0.000000 0.000000\n0.000000 3.973959 -0.000000\n0.000000 -1.986978 11.283348\nYb Ge Pt\n2 6 1\ndirect\n0.000000 0.001343 0.002685 Yb\n0.000000 0.665589 0.331178 Yb\n0.000000 0.284361 0.568724 Ge\n0.000000 0.396063 0.792126 Ge\n0.500000 0.543720 0.087438 Ge\n0.500000 0.110268 0.220536 Ge\n0.500000 0.899884 0.799770 Ge\n0.500000 0.788233 0.576466 Ge\n0.500000 0.218538 0.437075 Pt\n",
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"formula_full": "Yb2 Ge6 Pt1",
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{
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"created_at": "2022-09-04T14:36:02.186765Z",
"updated_at": "2022-09-04T14:36:02.186793Z",
"structure_string": "Ba2 Br6\n1.0\n6.860426 0.000000 0.000000\n-3.430213 5.941303 -0.000000\n-0.000000 -0.000000 6.059049\nBa Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.171670 0.343338 0.250000 Br\n0.656663 0.828330 0.250000 Br\n0.171670 0.828330 0.250000 Br\n0.828331 0.656662 0.750000 Br\n0.343338 0.171669 0.750000 Br\n0.828331 0.171669 0.750000 Br\n",
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"formula_full": "Ba2 Br6",
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"spacegroup": 194
}
]
}