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{
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{
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{
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{
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{
"id": "mp-1210786",
"created_at": "2022-09-04T14:47:43.263446Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4\n1.0\n10.370537 0.000000 0.000000\n0.000000 7.440066 0.000000\n0.000000 3.615018 10.405167\nNa Ca Zr Nb Si O F\n4 8 2 2 8 32 4\ndirect\n0.827378 0.687513 0.881605 Na\n0.327378 0.312487 0.118395 Na\n0.672260 0.551903 0.632319 Na\n0.172260 0.448097 0.367681 Na\n0.559125 0.445638 0.349009 Ca\n0.059125 0.554362 0.650991 Ca\n0.943600 0.301247 0.158144 Ca\n0.443600 0.698753 0.841856 Ca\n0.944326 0.795499 0.150167 Ca\n0.444326 0.204501 0.849833 Ca\n0.176639 0.946076 0.368573 Ca\n0.676639 0.053924 0.631427 Ca\n0.544026 0.949433 0.339884 Zr\n0.044026 0.050567 0.660116 Zr\n0.304768 0.826535 0.118910 Nb\n0.804768 0.173465 0.881090 Nb\n0.872376 0.437856 0.439267 Si\n0.372376 0.562144 0.560733 Si\n0.629570 0.797378 0.083864 Si\n0.129570 0.202622 0.916136 Si\n0.872015 0.875103 0.433662 Si\n0.372015 0.124897 0.566338 Si\n0.624415 0.365270 0.073378 Si\n0.124415 0.634730 0.926622 Si\n0.723968 0.927376 0.458420 O\n0.223968 0.072624 0.541580 O\n0.975174 0.907269 0.538491 O\n0.475174 0.092731 0.461509 O\n0.761644 0.308898 0.021019 O\n0.261644 0.691102 0.978981 O\n0.883613 0.638760 0.476792 O\n0.383613 0.361240 0.523208 O\n0.729696 0.351289 0.487325 O\n0.229696 0.648711 0.512675 O\n0.900511 0.483854 0.287602 O\n0.400511 0.516146 0.712398 O\n0.375187 0.965369 0.244331 O\n0.875187 0.034631 0.755669 O\n0.932080 0.976443 0.291564 O\n0.432080 0.023557 0.708436 O\n0.595874 0.229448 0.221811 O\n0.095874 0.770552 0.778189 O\n0.630552 0.786878 0.234730 O\n0.130552 0.213122 0.765270 O\n0.002401 0.615469 0.021300 O\n0.502401 0.384531 0.978700 O\n0.652335 0.576429 0.089024 O\n0.152335 0.423571 0.910976 O\n0.156795 0.770958 0.219084 O\n0.656795 0.229042 0.780916 O\n0.493912 0.680830 0.473578 O\n0.993912 0.319170 0.526422 O\n0.759632 0.905734 0.010827 O\n0.259632 0.094266 0.989173 O\n0.494097 0.877184 0.009042 O\n0.994097 0.122816 0.990958 O\n0.649733 0.744934 0.760277 F\n0.149733 0.255066 0.239723 F\n0.379298 0.545095 0.225365 F\n0.879298 0.454905 0.774635 F\n",
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"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4",
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{
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"created_at": "2022-09-04T14:47:43.648606Z",
"structure_string": "Cu4 Bi7 S12\n1.0\n1.972503 9.235408 0.000000\n-1.972503 9.235408 0.000000\n0.000000 3.291640 14.863352\nCu Bi S\n4 7 12\ndirect\n0.591627 0.591627 0.010201 Cu\n0.408373 0.408373 0.989799 Cu\n0.653158 0.653158 0.361340 Cu\n0.346842 0.346842 0.638660 Cu\n0.000000 0.000000 0.500000 Bi\n0.237885 0.237885 0.129126 Bi\n0.762115 0.762115 0.870874 Bi\n0.991577 0.991577 0.220072 Bi\n0.008423 0.008423 0.779928 Bi\n0.328775 0.328775 0.411157 Bi\n0.671225 0.671225 0.588843 Bi\n0.161415 0.161415 0.002101 S\n0.838585 0.838585 0.997899 S\n0.474541 0.474541 0.107387 S\n0.525459 0.525459 0.892613 S\n0.649205 0.649205 0.215592 S\n0.350795 0.350795 0.784408 S\n0.842621 0.842621 0.283145 S\n0.157379 0.157379 0.716855 S\n0.482645 0.482645 0.375623 S\n0.517355 0.517355 0.624377 S\n0.160420 0.160420 0.439172 S\n0.839580 0.839580 0.560828 S\n",
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{
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"structure_string": "Zr1 Zn1 Co2\n1.0\n-4.595531 5.541403 7.837160\n4.595531 -5.541403 7.837160\n4.595531 5.541403 -7.837160\nZr Zn Co\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.269300 0.269300 Co\n0.000000 0.730700 0.730700 Co\n",
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{
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{
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"structure_string": "Li2 Mn3 Sn1 O8\n1.0\n5.164199 -3.032851 0.000000\n5.164199 3.032851 0.000000\n3.383055 0.000000 4.941870\nLi Mn Sn O\n2 3 1 8\ndirect\n0.881648 0.881648 0.881648 Li\n0.503745 0.503745 0.503745 Li\n0.985523 0.504367 0.504367 Mn\n0.504367 0.985523 0.504367 Mn\n0.504367 0.504367 0.985523 Mn\n0.112460 0.112460 0.112460 Sn\n0.745960 0.745960 0.745960 O\n0.749059 0.749059 0.293891 O\n0.749059 0.293891 0.749059 O\n0.293891 0.749059 0.749059 O\n0.708428 0.255612 0.255612 O\n0.255612 0.708428 0.255612 O\n0.255612 0.255612 0.708428 O\n0.250268 0.250268 0.250268 O\n",
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{
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"structure_string": "Sr4 Lu8 S16\n1.0\n3.927743 0.000000 0.000000\n0.000000 11.981812 0.000000\n0.000000 0.000000 14.135395\nSr Lu S\n4 8 16\ndirect\n0.250000 0.760808 0.334253 Sr\n0.250000 0.260808 0.165747 Sr\n0.750000 0.239192 0.665747 Sr\n0.750000 0.739192 0.834253 Sr\n0.250000 0.438916 0.389967 Lu\n0.250000 0.938916 0.110033 Lu\n0.750000 0.561084 0.610033 Lu\n0.750000 0.061084 0.889967 Lu\n0.250000 0.417861 0.901221 Lu\n0.250000 0.917861 0.598779 Lu\n0.750000 0.582139 0.098779 Lu\n0.750000 0.082139 0.401221 Lu\n0.250000 0.204591 0.834029 S\n0.250000 0.704591 0.665971 S\n0.750000 0.795409 0.165971 S\n0.750000 0.295409 0.334029 S\n0.250000 0.125861 0.528914 S\n0.250000 0.625861 0.971086 S\n0.750000 0.874139 0.471086 S\n0.750000 0.374139 0.028914 S\n0.250000 0.026670 0.284478 S\n0.250000 0.526670 0.215522 S\n0.750000 0.973330 0.715522 S\n0.750000 0.473330 0.784478 S\n0.250000 0.411414 0.577017 S\n0.250000 0.911414 0.922983 S\n0.750000 0.588586 0.422983 S\n0.750000 0.088586 0.077017 S\n",
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.088000Z",
"spacegroup": 62
},
{
"id": "mp-1223791",
"created_at": "2022-09-04T14:47:43.992946Z",
"structure_string": "In1 Ga1 As2\n1.0\n7.007660 -2.114415 0.000000\n7.007660 2.114415 0.000000\n6.369679 0.000000 3.606277\nIn Ga As\n1 1 2\ndirect\n0.375142 0.375142 0.375142 In\n0.875211 0.875211 0.875211 Ga\n0.995250 0.995250 0.995250 As\n0.504396 0.504396 0.504396 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ga",
"As"
],
"chemical_system": "As-Ga-In",
"density": 5.195681428835323,
"density_atomic": 0.03742895139109695,
"volume": 106.86914410729287,
"volume_molar": 16.089525717871055,
"formula_full": "In1 Ga1 As2",
"formula_reduced": "InGaAs2",
"formula_anonymous": "ABC2",
"energy": -16.13184049,
"energy_per_atom": -4.0329601225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.13184049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.809000Z",
"spacegroup": 160
},
{
"id": "mp-1094370",
"created_at": "2022-09-04T14:47:44.157231Z",
"structure_string": "Mg8 Ti4\n1.0\n4.970421 0.000000 0.000000\n0.000000 5.465155 0.000000\n0.000000 0.000000 9.178465\nMg Ti\n8 4\ndirect\n0.000000 0.411242 0.000000 Mg\n0.000000 0.409991 0.328280 Mg\n0.000000 0.926473 0.500000 Mg\n0.000000 0.409991 0.671720 Mg\n0.500000 0.073527 0.000000 Mg\n0.500000 0.590009 0.171720 Mg\n0.500000 0.588758 0.500000 Mg\n0.500000 0.590009 0.828280 Mg\n0.000000 0.924321 0.168229 Ti\n0.000000 0.924321 0.831771 Ti\n0.500000 0.075679 0.331771 Ti\n0.500000 0.075679 0.668229 Ti\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.570201447384058,
"density_atomic": 0.048129963316805364,
"volume": 249.3249355087292,
"volume_molar": 12.512248805095746,
"formula_full": "Mg8 Ti4",
"formula_reduced": "Mg2Ti",
"formula_anonymous": "AB2",
"energy": -41.9758538,
"energy_per_atom": -3.497987816666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.9758538,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.6299467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.253000Z",
"spacegroup": 59
}
]
}