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{
"id": "jvasp-101246",
"created_at": "2022-09-04T14:37:12.321313Z",
"updated_at": "2022-09-04T14:37:12.321346Z",
"structure_string": "Sr2 Co1 N2\n1.0\n3.662660 0.000000 -1.090516\n-0.324794 3.648127 -1.090869\n0.013442 0.015342 6.741197\nSr Co N\n2 1 2\ndirect\n0.854941 0.854941 0.209880 Sr\n0.145060 0.145060 0.790120 Sr\n0.500000 0.500000 0.500000 Co\n0.359674 0.359674 0.219347 N\n0.640327 0.640326 0.780652 N\n",
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{
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"structure_string": "Tb4 Fe2 Si4\n1.0\n4.033695 -0.000000 0.953221\n1.963289 5.286039 0.703252\n0.005618 -0.062897 8.987429\nTb Fe Si\n4 2 4\ndirect\n0.188914 0.728772 0.893402 Tb\n0.811088 0.271227 0.106598 Tb\n0.997867 0.332198 0.672072 Tb\n0.002136 0.667802 0.327928 Tb\n0.726743 0.923456 0.623061 Fe\n0.273259 0.076544 0.376939 Fe\n0.500724 0.126554 0.872000 Si\n0.499278 0.873445 0.127999 Si\n0.340898 0.752112 0.566094 Si\n0.659104 0.247888 0.433906 Si\n",
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"elements": [
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{
"id": "jvasp-17955",
"created_at": "2022-09-04T14:37:30.758668Z",
"updated_at": "2022-09-04T14:37:30.758694Z",
"structure_string": "Nd1 Ge2 Pt2\n1.0\n4.109900 -0.000000 -1.667775\n-0.676774 4.053794 -1.667775\n-0.002416 -0.002852 5.891950\nNd Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.373733 0.373734 0.747466 Ge\n0.626266 0.626266 0.252532 Ge\n0.250000 0.750000 0.499999 Pt\n0.750000 0.250000 0.499999 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.050955497873307054,
"volume": 98.12483850970753,
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"formula_full": "Nd1 Ge2 Pt2",
"formula_reduced": "Nd(GePt)2",
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"spacegroup": 139
},
{
"id": "jvasp-54998",
"created_at": "2022-09-04T14:37:29.804795Z",
"updated_at": "2022-09-04T14:37:29.804825Z",
"structure_string": "Np1 Si2 Ni2\n1.0\n3.658415 0.000000 -1.404295\n-0.539043 3.618486 -1.404295\n0.021146 0.024530 5.522618\nNp Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.377750 0.377749 0.755495 Si\n0.622254 0.622253 0.244504 Si\n0.750002 0.250000 0.500000 Ni\n0.250002 0.750001 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.293169545999378,
"density_atomic": 0.06815699900463928,
"volume": 73.36003745792361,
"volume_molar": 8.835689434609773,
"formula_full": "Np1 Si2 Ni2",
"formula_reduced": "Np(SiNi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.2089343999999995,
"spacegroup": 139
},
{
"id": "jvasp-23566",
"created_at": "2022-09-04T14:37:35.881642Z",
"updated_at": "2022-09-04T14:37:35.881668Z",
"structure_string": "Pr4 Mg2 Ge4\n1.0\n7.513021 0.000000 0.000000\n-0.000000 7.513021 -0.000000\n0.000000 -0.000000 4.425843\nPr Mg Ge\n4 2 4\ndirect\n0.321066 0.821065 0.500000 Pr\n0.821065 0.678934 0.500000 Pr\n0.178934 0.321066 0.500000 Pr\n0.678934 0.178934 0.500000 Pr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.121024 0.621023 0.000000 Ge\n0.621023 0.878976 0.000000 Ge\n0.878976 0.378976 0.000000 Ge\n0.378976 0.121024 0.000000 Ge\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.00089084422054,
"density_atomic": 0.0400290045905817,
"volume": 249.8188526614741,
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"formula_full": "Pr4 Mg2 Ge4",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.72669213,
"spacegroup": 127
},
{
"id": "jvasp-10225",
"created_at": "2022-09-04T14:37:34.253063Z",
"updated_at": "2022-09-04T14:37:34.253091Z",
"structure_string": "K4 Si2 P4\n1.0\n5.667968 0.000000 -2.364873\n-1.233026 6.027516 -2.955232\n-0.020039 0.017951 7.926708\nK Si P\n4 2 4\ndirect\n0.146397 0.987795 0.292794 K\n0.853603 0.012206 0.707207 K\n0.353602 0.695001 0.707207 K\n0.646397 0.305000 0.292794 K\n0.750000 0.500000 0.000001 Si\n0.250000 0.500000 0.000000 Si\n0.597837 0.765276 0.195676 P\n0.902162 0.569600 0.804326 P\n0.097837 0.430400 0.195675 P\n0.402162 0.234725 0.804325 P\n",
"nsites": 10,
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"elements": [
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"P"
],
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"density": 2.0625994347282224,
"density_atomic": 0.03691758869924809,
"volume": 270.8735958208363,
"volume_molar": 16.31238922200424,
"formula_full": "K4 Si2 P4",
"formula_reduced": "K2SiP2",
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},
{
"id": "jvasp-56937",
"created_at": "2022-09-04T14:37:29.571215Z",
"updated_at": "2022-09-04T14:37:29.571248Z",
"structure_string": "Pr1 Ni2 Sn2\n1.0\n4.129207 0.000000 -1.654163\n-0.662658 4.075688 -1.654163\n0.050560 0.059445 6.107064\nPr Ni Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750001 0.250001 0.500000 Ni\n0.250000 0.750001 0.500000 Ni\n0.362751 0.362751 0.725501 Sn\n0.637250 0.637250 0.274500 Sn\n",
"nsites": 5,
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"density_atomic": 0.04826719075081356,
"volume": 103.59003543034507,
"volume_molar": 12.476675493898504,
"formula_full": "Pr1 Ni2 Sn2",
"formula_reduced": "Pr(NiSn)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-17681",
"created_at": "2022-09-04T14:37:31.103872Z",
"updated_at": "2022-09-04T14:37:31.103902Z",
"structure_string": "Ce2 Sb1 O2\n1.0\n3.834515 -0.000000 -1.077883\n-0.302993 3.822525 -1.077883\n-0.114668 -0.124117 6.951564\nCe Sb O\n2 1 2\ndirect\n0.653906 0.653905 0.307810 Ce\n0.346096 0.346095 0.692191 Ce\n0.000000 0.000000 0.000000 Sb\n0.250001 0.750001 0.500000 O\n0.750001 0.250000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density_atomic": 0.04957034199755228,
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"formula_full": "Ce2 Sb1 O2",
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"spacegroup": 139
},
{
"id": "jvasp-12442",
"created_at": "2022-09-04T14:37:15.840407Z",
"updated_at": "2022-09-04T14:37:15.840433Z",
"structure_string": "Tb4 Co2 Ge4\n1.0\n4.058838 -0.000000 0.947627\n2.444696 6.554751 -1.304884\n0.073077 -3.504586 8.853138\nTb Co Ge\n4 2 4\ndirect\n0.053397 0.309294 0.583912 Tb\n0.122439 0.745175 0.009948 Tb\n0.877563 0.254825 0.990053 Tb\n0.946605 0.690705 0.416089 Tb\n0.642850 0.888793 0.825509 Co\n0.357152 0.111206 0.174492 Co\n0.686392 0.300482 0.326736 Ge\n0.529201 0.193846 0.747753 Ge\n0.470801 0.806154 0.252248 Ge\n0.313610 0.699518 0.673265 Ge\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.319625523030517,
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"formula_full": "Tb4 Co2 Ge4",
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"spacegroup": 12
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{
"id": "jvasp-15624",
"created_at": "2022-09-04T14:37:12.442971Z",
"updated_at": "2022-09-04T14:37:12.442999Z",
"structure_string": "Er1 Fe2 Si2\n1.0\n3.709219 -0.000000 -1.356933\n-0.496404 3.675852 -1.356933\n-0.091525 -0.104716 5.497910\nEr Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.749999 0.500000 Fe\n0.750000 0.249999 0.500000 Fe\n0.633208 0.633207 0.266417 Si\n0.366792 0.366791 0.733584 Si\n",
"nsites": 5,
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],
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"volume": 73.90737019516523,
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-56862",
"created_at": "2022-09-04T14:37:28.407867Z",
"updated_at": "2022-09-04T14:37:28.407884Z",
"structure_string": "K1 Cu2 Se2\n1.0\n3.824337 0.009350 -1.075584\n-0.311887 3.811620 -1.075580\n0.006768 0.007370 7.362317\nK Cu Se\n1 2 2\ndirect\n0.500000 0.500000 0.000000 K\n0.749982 0.250022 0.500002 Cu\n0.250019 0.749978 0.499999 Cu\n0.140770 0.140770 0.281603 Se\n0.859231 0.859230 0.718397 Se\n",
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"volume": 107.40183783183161,
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"formula_full": "K1 Cu2 Se2",
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},
{
"id": "jvasp-57505",
"created_at": "2022-09-04T14:37:15.328709Z",
"updated_at": "2022-09-04T14:37:15.328723Z",
"structure_string": "Tl1 Ni2 S2\n1.0\n3.651428 0.000000 -1.039419\n-0.295881 3.639421 -1.039419\n-0.006482 -0.007031 6.910582\nTl Ni S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250001 0.750000 0.500000 Ni\n0.750001 0.250000 0.500000 Ni\n0.345794 0.345793 0.691585 S\n0.654208 0.654207 0.308414 S\n",
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