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{
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{
"id": "mp-1215741",
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"structure_string": "Zn2 Cr3 Fe1 O8\n1.0\n-4.251864 -4.251854 -0.008300\n-0.008298 4.251853 -4.251867\n4.251852 -0.008287 -4.251856\nZn Cr Fe O\n2 3 1 8\ndirect\n0.249414 0.750586 0.750587 Zn\n0.000587 0.999412 0.999414 Zn\n0.625002 0.875003 0.375002 Cr\n0.625004 0.375010 0.874998 Cr\n0.124989 0.374995 0.374994 Cr\n0.625001 0.374999 0.375001 Fe\n0.863128 0.136872 0.136874 O\n0.386873 0.613126 0.613127 O\n0.864849 0.591552 0.135153 O\n0.864849 0.135151 0.591554 O\n0.408449 0.135151 0.135153 O\n0.385152 0.158447 0.614849 O\n0.385152 0.614848 0.158447 O\n0.841553 0.614848 0.614848 O\n",
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{
"id": "mp-1188026",
"created_at": "2022-09-04T14:39:41.948361Z",
"structure_string": "Zr1 B1 O3\n1.0\n3.448181 0.000000 0.000000\n0.000000 3.448181 0.000000\n0.000000 0.000000 3.448181\nZr B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
"id": "mp-1030270",
"created_at": "2022-09-04T14:39:41.950172Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n1.635638 -2.833007 0.000000\n1.635638 2.833007 0.000000\n0.000000 0.000000 37.146516\nTe Mo W S\n2 2 2 6\ndirect\n0.333333 0.666667 0.042010 Te\n0.333333 0.666667 0.145741 Te\n0.000000 0.000000 0.093861 Mo\n0.333333 0.666667 0.281832 Mo\n0.000000 0.000000 0.469655 W\n0.333333 0.666667 0.657559 W\n0.000000 0.000000 0.323242 S\n0.000000 0.000000 0.699130 S\n0.333333 0.666667 0.428072 S\n0.333333 0.666667 0.511243 S\n0.000000 0.000000 0.240438 S\n0.000000 0.000000 0.615965 S\n",
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"density": 4.858031565075863,
"density_atomic": 0.034857667570693675,
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"formula_full": "Te2 Mo2 W2 S6",
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"spacegroup": 156
},
{
"id": "mp-1018746",
"created_at": "2022-09-04T14:39:41.967992Z",
"structure_string": "La1 Ge2 Ir3\n1.0\n2.847087 -4.931299 0.000000\n2.847087 4.931299 0.000000\n0.000000 0.000000 3.855797\nLa Ge Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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"density": 13.202723386167646,
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"volume": 108.2695248986782,
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"formula_full": "La1 Ge2 Ir3",
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"energy": -44.75121946,
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"updated_at": "2021-11-28T01:34:28.335000Z",
"spacegroup": 191
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{
"id": "mp-505137",
"created_at": "2022-09-04T14:39:41.970856Z",
"structure_string": "Nb12 Si4 Te24\n1.0\n6.418526 0.000000 0.000000\n0.000000 11.638389 0.000000\n0.000000 0.000000 14.940604\nNb Si Te\n12 4 24\ndirect\n0.167012 0.835960 0.750000 Nb\n0.667012 0.664040 0.750000 Nb\n0.332988 0.335960 0.250000 Nb\n0.832988 0.164040 0.250000 Nb\n0.697784 0.966261 0.750000 Nb\n0.197784 0.533739 0.750000 Nb\n0.802216 0.466261 0.250000 Nb\n0.302216 0.033739 0.250000 Nb\n0.968399 0.311870 0.750000 Nb\n0.468399 0.188130 0.750000 Nb\n0.531601 0.811870 0.250000 Nb\n0.031601 0.688130 0.250000 Nb\n0.075383 0.074795 0.750000 Si\n0.575383 0.425205 0.750000 Si\n0.424617 0.574795 0.250000 Si\n0.924617 0.925205 0.250000 Si\n0.849042 0.816801 0.621904 Te\n0.349042 0.683199 0.878096 Te\n0.650958 0.316801 0.378096 Te\n0.150958 0.183199 0.121904 Te\n0.150958 0.183199 0.378096 Te\n0.650958 0.316801 0.121904 Te\n0.349042 0.683199 0.621904 Te\n0.849042 0.816801 0.878096 Te\n0.795798 0.155152 0.624592 Te\n0.295798 0.344848 0.875408 Te\n0.704202 0.655152 0.375408 Te\n0.204202 0.844848 0.124592 Te\n0.204202 0.844848 0.375408 Te\n0.704202 0.655152 0.124592 Te\n0.295798 0.344848 0.624592 Te\n0.795798 0.155152 0.875408 Te\n0.356312 0.997828 0.627993 Te\n0.856312 0.502172 0.872007 Te\n0.143688 0.497828 0.372007 Te\n0.643688 0.002172 0.127993 Te\n0.643688 0.002172 0.372007 Te\n0.143688 0.497828 0.127993 Te\n0.856312 0.502172 0.627993 Te\n0.356312 0.997828 0.872007 Te\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.382215208956646,
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"volume": 1116.0825773621796,
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"formula_full": "Nb12 Si4 Te24",
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{
"id": "mp-1234190",
"created_at": "2022-09-04T14:39:41.973285Z",
"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.255291 -4.254400 -0.000369\n-4.255291 -0.000369 -4.254400\n8.641022 4.384435 -4.384435\nMg Fe Ni O\n1 7 6 16\ndirect\n0.069658 0.930342 0.781150 Mg\n0.321650 0.678350 0.053578 Fe\n0.991982 0.008018 0.031734 Fe\n0.565515 0.936670 0.318191 Fe\n0.063330 0.434485 0.318191 Fe\n0.628895 0.371105 0.131171 Fe\n0.563414 0.949097 0.817626 Fe\n0.050903 0.436586 0.817626 Fe\n0.063922 0.936078 0.314493 Ni\n0.317906 0.682094 0.557991 Ni\n0.799482 0.681780 0.555284 Ni\n0.318220 0.200518 0.555284 Ni\n0.810177 0.189823 0.562249 Ni\n0.564091 0.435909 0.811774 Ni\n0.430382 0.569618 0.200533 O\n0.191579 0.808421 0.433390 O\n0.687317 0.830278 0.442459 O\n0.169722 0.312683 0.442459 O\n0.958355 0.563515 0.193299 O\n0.436485 0.041645 0.193299 O\n0.693063 0.306937 0.438017 O\n0.925842 0.074158 0.221605 O\n0.190671 0.809329 0.914138 O\n0.435954 0.564046 0.683461 O\n0.694534 0.806602 0.916929 O\n0.193398 0.305466 0.916929 O\n0.935717 0.561313 0.679237 O\n0.438687 0.064283 0.679237 O\n0.937031 0.062969 0.678743 O\n0.687535 0.312465 0.933675 O\n",
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"formula_full": "Mg1 Fe7 Ni6 O16",
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{
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"structure_string": "Yb2 Ga1 Ni2\n1.0\n-4.095308 0.000000 0.000000\n0.000000 -5.256610 0.000000\n2.047654 2.628305 4.269881\nYb Ga Ni\n2 1 2\ndirect\n0.800718 0.300718 0.601436 Yb\n0.199282 0.699282 0.398564 Yb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.261803 0.000000 Ni\n0.500000 0.738197 0.000000 Ni\n",
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{
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"structure_string": "Lu1 Sb1\n1.0\n0.000000 3.050598 3.050598\n3.050598 0.000000 3.050598\n3.050598 3.050598 0.000000\nLu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Sb\n",
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{
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"created_at": "2022-09-04T14:39:41.993071Z",
"structure_string": "Mn6 Bi6 N10\n1.0\n5.613147 -0.049315 0.314452\n-0.716815 7.522698 0.256435\n-1.474306 -2.696342 8.005923\nMn Bi N\n6 6 10\ndirect\n0.938753 0.316846 0.974196 Mn\n0.061247 0.683154 0.025804 Mn\n0.676336 0.990086 0.597268 Mn\n0.323664 0.009914 0.402732 Mn\n0.070715 0.926573 0.721662 Mn\n0.929285 0.073427 0.278338 Mn\n0.753133 0.472662 0.560572 Bi\n0.246867 0.527338 0.439428 Bi\n0.500745 0.814240 0.867062 Bi\n0.499254 0.185760 0.132938 Bi\n0.542870 0.680252 0.195677 Bi\n0.457130 0.319748 0.804323 Bi\n0.916736 0.135418 0.775349 N\n0.083264 0.864582 0.224651 N\n0.818816 0.787160 0.581573 N\n0.181184 0.212840 0.418427 N\n0.776406 0.526826 0.005451 N\n0.223594 0.473174 0.994549 N\n0.338109 0.953740 0.598154 N\n0.661891 0.046260 0.401846 N\n0.074994 0.797134 0.874460 N\n0.925006 0.202866 0.125540 N\n",
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"formula_full": "Mn6 Bi6 N10",
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{
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"structure_string": "Pt1 Rh3\n1.0\n3.884273 0.000000 0.000000\n0.000000 3.884273 0.000000\n0.000000 0.000000 3.884273\nPt Rh\n1 3\ndirect\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.02970607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.6348321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.555000Z",
"spacegroup": 139
}
]
}