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"structure_string": "Li2 Mn4 O2 F6\n1.0\n-4.411349 4.411349 -0.000000\n4.417062 0.005713 4.417062\n4.417062 4.417062 0.005713\nLi Mn O F\n2 4 2 6\ndirect\n0.501607 0.003213 0.501607 Li\n0.858042 0.716084 0.858042 Li\n0.503107 0.006212 0.990341 Mn\n0.144923 0.289847 0.144923 Mn\n0.503107 0.493447 0.503107 Mn\n0.990341 0.493447 0.503107 Mn\n0.729255 0.458511 0.729255 O\n0.273618 0.547236 0.273618 O\n0.736856 0.473712 0.250985 F\n0.736856 0.987840 0.736856 F\n0.250984 0.987840 0.736856 F\n0.741756 0.006529 0.264774 F\n0.264774 0.006529 0.264774 F\n0.264773 0.529547 0.741756 F\n",
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{
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"structure_string": "Ba1 Eu1 Fe2 O5\n1.0\n3.921321 -0.000000 0.000000\n0.000000 3.921479 0.000000\n0.000000 0.000000 7.460124\nBa Eu Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Eu\n0.500000 0.500000 0.272113 Fe\n0.500000 0.500000 0.727886 Fe\n0.500000 0.000000 0.696543 O\n0.500000 0.000000 0.303457 O\n0.000000 0.500000 0.696542 O\n0.000000 0.500000 0.303457 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Li1 Co5 O7 F1\n1.0\n-0.019108 4.028383 4.028383\n4.028383 -0.019108 4.028383\n4.028383 4.028383 -0.019108\nLi Co O F\n1 5 7 1\ndirect\n0.008629 0.008629 0.008629 Li\n0.245080 0.245080 0.245080 Co\n0.619331 0.619331 0.125579 Co\n0.619331 0.125579 0.619331 Co\n0.125579 0.619331 0.619331 Co\n0.625660 0.625660 0.625660 Co\n0.835904 0.387246 0.387246 O\n0.384470 0.384470 0.384470 O\n0.387246 0.835904 0.387246 O\n0.387246 0.387246 0.835904 O\n0.860601 0.860601 0.417319 O\n0.860601 0.417319 0.860601 O\n0.417319 0.860601 0.860601 O\n0.873000 0.873000 0.873000 F\n",
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{
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"structure_string": "Tb8 Si4 Se4 O16\n1.0\n6.061404 0.000000 0.000000\n0.000000 6.982388 0.000000\n0.000000 0.000000 10.848455\nTb Si Se O\n8 4 4 16\ndirect\n0.131841 0.028470 0.250000 Tb\n0.868159 0.528470 0.250000 Tb\n0.868159 0.971530 0.750000 Tb\n0.607384 0.250000 0.000000 Tb\n0.607384 0.250000 0.500000 Tb\n0.392616 0.750000 0.000000 Tb\n0.392616 0.750000 0.500000 Tb\n0.131841 0.471530 0.750000 Tb\n0.111873 0.250000 0.500000 Si\n0.888127 0.750000 0.500000 Si\n0.888127 0.750000 0.000000 Si\n0.111873 0.250000 0.000000 Si\n0.422628 0.377035 0.250000 Se\n0.422628 0.122965 0.750000 Se\n0.577371 0.877036 0.250000 Se\n0.577371 0.622965 0.750000 Se\n0.275195 0.068829 0.467799 O\n0.945268 0.259463 0.379383 O\n0.945268 0.240537 0.620618 O\n0.945268 0.240537 0.879383 O\n0.945268 0.259463 0.120617 O\n0.054732 0.759463 0.120617 O\n0.054732 0.759463 0.379383 O\n0.275195 0.068829 0.032201 O\n0.275195 0.431171 0.967799 O\n0.724804 0.568830 0.467799 O\n0.724804 0.931171 0.532201 O\n0.724804 0.931171 0.967799 O\n0.724804 0.568830 0.032201 O\n0.275195 0.431171 0.532201 O\n0.054732 0.740537 0.879383 O\n0.054732 0.740537 0.620618 O\n",
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{
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"created_at": "2022-09-04T14:36:05.803939Z",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.929530 0.000000 0.000000\n0.000000 6.356285 0.000000\n0.000000 0.000000 9.404382\nLi Mn P O\n4 4 4 16\ndirect\n0.019490 0.250000 0.333045 Li\n0.480510 0.250000 0.833045 Li\n0.980510 0.750001 0.666955 Li\n0.519490 0.750001 0.166955 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.478528 0.750001 0.820329 P\n0.021472 0.750001 0.320329 P\n0.521472 0.250000 0.179671 P\n0.978528 0.250000 0.679671 P\n0.083572 0.750001 0.155323 O\n0.416428 0.750001 0.655323 O\n0.788633 0.750001 0.855285 O\n0.711367 0.750001 0.355285 O\n0.151446 0.548591 0.381040 O\n0.348554 0.548591 0.881040 O\n0.651446 0.451409 0.118960 O\n0.651446 0.048591 0.118960 O\n0.583572 0.250000 0.344677 O\n0.211367 0.250000 0.144715 O\n0.288633 0.250000 0.644715 O\n0.916428 0.250000 0.844677 O\n0.348554 0.951410 0.881040 O\n0.848554 0.048591 0.618960 O\n0.848554 0.451409 0.618960 O\n0.151446 0.951410 0.381040 O\n",
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"structure_string": "Na5 Co1 S1 O2\n1.0\n4.583223 0.000000 0.000000\n0.000000 4.583225 0.000000\n-0.000000 0.000000 8.012286\nNa Co S O\n5 1 1 2\ndirect\n0.000000 0.500000 0.251368 Na\n0.500000 0.000000 0.251372 Na\n0.000000 0.500000 0.748626 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.748636 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.781146 O\n0.000000 0.000000 0.218854 O\n",
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"structure_string": "Pr2 Fe2 As2 O2\n1.0\n2.835790 2.835796 -0.000000\n-2.835790 2.835796 0.000000\n0.000000 0.000000 8.446239\nPr Fe As O\n2 2 2 2\ndirect\n0.750001 0.750001 0.854295 Pr\n0.250000 0.250000 0.145705 Pr\n0.750001 0.250001 0.500000 Fe\n0.250001 0.750001 0.500000 Fe\n0.750001 0.750001 0.357573 As\n0.250000 0.250000 0.642428 As\n0.750001 0.250001 0.000000 O\n0.250001 0.750001 0.000000 O\n",
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{
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"structure_string": "Sn4 H32 C16 O16\n1.0\n5.771032 0.000000 0.000000\n0.000000 9.509983 0.000000\n0.000000 0.000000 12.079946\nSn H C O\n4 32 16 16\ndirect\n0.068476 0.250000 0.696864 Sn\n0.568476 0.750000 0.803137 Sn\n0.931524 0.750000 0.303137 Sn\n0.431524 0.250000 0.196863 Sn\n0.657332 0.250000 0.591427 H\n0.772155 0.750000 0.089396 H\n0.370554 0.655478 0.988296 H\n0.342668 0.750000 0.408573 H\n0.870554 0.344522 0.511705 H\n0.272156 0.250000 0.410604 H\n0.227844 0.250000 0.910604 H\n0.034771 0.440379 0.914262 H\n0.870554 0.155478 0.511705 H\n0.370554 0.844522 0.988296 H\n0.034771 0.059620 0.914262 H\n0.921212 0.655607 0.678481 H\n0.629446 0.155478 0.011705 H\n0.157332 0.750000 0.908573 H\n0.965229 0.559620 0.085738 H\n0.727844 0.750000 0.589396 H\n0.465229 0.440379 0.414262 H\n0.578787 0.655607 0.178481 H\n0.534770 0.559620 0.585738 H\n0.129446 0.844522 0.488296 H\n0.078787 0.155607 0.321519 H\n0.965229 0.940379 0.085738 H\n0.465229 0.059620 0.414262 H\n0.129446 0.655478 0.488296 H\n0.421213 0.344393 0.821520 H\n0.842667 0.250000 0.091427 H\n0.629446 0.344522 0.011705 H\n0.578787 0.844392 0.178481 H\n0.921212 0.844392 0.678481 H\n0.421213 0.155607 0.821520 H\n0.534770 0.940379 0.585738 H\n0.078787 0.344393 0.321519 H\n0.105354 0.516099 0.137602 C\n0.685366 0.750000 0.169884 C\n0.185366 0.250000 0.330117 C\n0.814633 0.750000 0.669884 C\n0.394646 0.983901 0.637603 C\n0.164833 0.750000 0.439533 C\n0.394646 0.516099 0.637603 C\n0.664833 0.250000 0.060467 C\n0.894646 0.016099 0.862398 C\n0.605353 0.016099 0.362398 C\n0.105354 0.983901 0.137602 C\n0.335166 0.750000 0.939534 C\n0.605353 0.483901 0.362398 C\n0.314634 0.250000 0.830117 C\n0.835166 0.250000 0.560467 C\n0.894646 0.483901 0.862398 C\n0.844312 0.423098 0.771591 O\n0.292941 0.092336 0.600285 O\n0.655688 0.076902 0.271591 O\n0.292941 0.407664 0.600285 O\n0.707059 0.592335 0.399715 O\n0.792940 0.907664 0.899715 O\n0.792940 0.592335 0.899715 O\n0.344312 0.576902 0.728409 O\n0.844312 0.076902 0.771591 O\n0.207059 0.092336 0.100285 O\n0.155688 0.923098 0.228409 O\n0.207059 0.407664 0.100285 O\n0.344312 0.923098 0.728409 O\n0.655688 0.423098 0.271591 O\n0.707059 0.907664 0.399715 O\n0.155688 0.576902 0.228409 O\n",
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{
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"structure_string": "Rb4 P4 H16 O20\n1.0\n6.910096 0.000000 -1.793895\n0.000000 7.735656 0.000000\n0.089517 0.000000 9.440104\nRb P H O\n4 4 16 20\ndirect\n0.823325 0.221289 0.459504 Rb\n0.176676 0.721289 0.040496 Rb\n0.176676 0.778712 0.540496 Rb\n0.823325 0.278712 0.959504 Rb\n0.367445 0.209977 0.151148 P\n0.632555 0.709978 0.348852 P\n0.632556 0.790023 0.848852 P\n0.367446 0.290023 0.651148 P\n0.362395 0.175733 0.441294 H\n0.637606 0.675734 0.058706 H\n0.362395 0.324267 0.941294 H\n0.120745 0.409738 0.277110 H\n0.879256 0.909738 0.222890 H\n0.879256 0.590262 0.722890 H\n0.120745 0.090262 0.777110 H\n0.637606 0.824267 0.558706 H\n0.066813 0.016463 0.211559 H\n0.066813 0.483537 0.711559 H\n0.933188 0.983537 0.788441 H\n0.577715 0.509115 0.668353 H\n0.422287 0.009114 0.831647 H\n0.422286 0.490886 0.331647 H\n0.577714 0.990886 0.168353 H\n0.933188 0.516463 0.288442 H\n0.569834 0.378352 0.653319 O\n0.202242 0.086360 0.098049 O\n0.797759 0.586360 0.401951 O\n0.003350 0.034802 0.719006 O\n0.202242 0.413641 0.598049 O\n0.430168 0.878352 0.846681 O\n0.996651 0.534803 0.780994 O\n0.797759 0.913641 0.901951 O\n0.430167 0.621648 0.346681 O\n0.639464 0.868390 0.457410 O\n0.360537 0.131611 0.542590 O\n0.639464 0.631611 0.957410 O\n0.360537 0.368389 0.042590 O\n0.377391 0.208480 0.801299 O\n0.622610 0.708481 0.698701 O\n0.622610 0.791520 0.198702 O\n0.377391 0.291520 0.301299 O\n0.996651 0.965198 0.280994 O\n0.569833 0.121648 0.153320 O\n0.003350 0.465198 0.219007 O\n",
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"formula_full": "Rb4 P4 H16 O20",
"formula_reduced": "RbPH4O5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.532437545454545,
"spacegroup": 14
},
{
"id": "jvasp-3189",
"created_at": "2022-09-04T14:36:05.764253Z",
"updated_at": "2022-09-04T14:36:05.764272Z",
"structure_string": "Nd2 Zn2 Sb2 O2\n1.0\n4.189956 0.000000 0.000000\n0.000000 4.189956 0.000000\n0.000000 0.000000 9.572550\nNd Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500001 0.882680 Nd\n0.500001 0.000000 0.117320 Nd\n0.000000 0.000000 0.500000 Zn\n0.500001 0.500001 0.500000 Zn\n0.500001 0.000000 0.685102 Sb\n0.000000 0.500001 0.314898 Sb\n0.500001 0.500001 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Nd",
"Zn",
"Sb",
"O"
],
"chemical_system": "Nd-O-Sb-Zn",
"density": 6.865550093319695,
"density_atomic": 0.04760399696853105,
"volume": 168.05311548289643,
"volume_molar": 12.65049395743172,
"formula_full": "Nd2 Zn2 Sb2 O2",
"formula_reduced": "NdZnSbO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.5777228750000001,
"spacegroup": 129
}
]
}