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{
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{
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{
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"structure_string": "Ho6 Ag1 Ge2 S14\n1.0\n4.901082 -8.488923 0.000000\n4.901082 8.488923 0.000000\n0.000000 0.000000 5.834636\nHo Ag Ge S\n6 1 2 14\ndirect\n0.690413 0.885984 0.743587 Ho\n0.195571 0.309587 0.743587 Ho\n0.114016 0.804429 0.743587 Ho\n0.976104 0.446807 0.243969 Ho\n0.470704 0.023896 0.243969 Ho\n0.553193 0.529296 0.243969 Ho\n0.333333 0.666667 0.465114 Ag\n0.666667 0.333333 0.820626 Ge\n0.000000 0.000000 0.323980 Ge\n0.592620 0.824241 0.199799 S\n0.231621 0.407380 0.199799 S\n0.175759 0.768379 0.199799 S\n0.070185 0.509322 0.695374 S\n0.439137 0.929815 0.695374 S\n0.490678 0.560863 0.695374 S\n0.853901 0.762713 0.486443 S\n0.908812 0.146099 0.486443 S\n0.237287 0.091188 0.486443 S\n0.812816 0.570690 0.982786 S\n0.757875 0.187184 0.982786 S\n0.429310 0.242125 0.982786 S\n0.666667 0.333333 0.440729 S\n0.000000 0.000000 0.944232 S\n",
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},
{
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{
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"structure_string": "V1 Ni3 Sb2 P6 O24\n1.0\n7.687135 -4.328003 0.000000\n7.687135 4.328003 0.000000\n5.250387 0.000000 7.089223\nV Ni Sb P O\n1 3 2 6 24\ndirect\n0.856925 0.856925 0.856925 V\n0.352669 0.352669 0.352669 Ni\n0.152618 0.152618 0.152618 Ni\n0.646398 0.646398 0.646398 Ni\n0.018940 0.018940 0.018940 Sb\n0.504510 0.504510 0.504510 Sb\n0.748310 0.037547 0.464859 P\n0.037547 0.464859 0.748310 P\n0.464859 0.748310 0.037547 P\n0.540269 0.245774 0.954855 P\n0.954855 0.540269 0.245774 P\n0.245774 0.954855 0.540269 P\n0.891792 0.487861 0.691320 O\n0.487861 0.691320 0.891792 O\n0.691320 0.891792 0.487861 O\n0.917565 0.064636 0.268737 O\n0.816027 0.985846 0.622094 O\n0.587065 0.234107 0.455722 O\n0.064636 0.268737 0.917565 O\n0.234107 0.455722 0.587065 O\n0.383352 0.201857 0.981163 O\n0.455722 0.587065 0.234107 O\n0.734754 0.076560 0.917547 O\n0.981163 0.383352 0.201857 O\n0.985846 0.622094 0.816027 O\n0.268737 0.917565 0.064636 O\n0.568758 0.410529 0.756281 O\n0.622094 0.816027 0.985846 O\n0.756281 0.568758 0.410529 O\n0.917547 0.734754 0.076560 O\n0.410529 0.756281 0.568758 O\n0.201857 0.981163 0.383352 O\n0.076560 0.917547 0.734754 O\n0.284309 0.109543 0.528903 O\n0.528903 0.284309 0.109543 O\n0.109543 0.528903 0.284309 O\n",
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},
{
"id": "mp-1094055",
"created_at": "2022-09-04T14:47:44.236709Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n-0.010959 0.000210 5.504699\n5.482215 -0.000058 -0.010907\n-0.000082 7.790028 0.000295\nSr Ca Fe O\n3 1 4 12\ndirect\n0.496815 0.484584 0.750020 Sr\n0.500563 0.512121 0.250002 Sr\n0.001402 0.989119 0.749995 Sr\n0.998204 0.027064 0.250049 Ca\n0.499908 0.998787 0.001934 Fe\n0.000021 0.501671 0.001653 Fe\n0.000077 0.501617 0.498331 Fe\n0.499881 0.998815 0.498011 Fe\n0.732146 0.266073 0.020604 O\n0.230301 0.228580 0.982257 O\n0.776513 0.777679 0.469330 O\n0.273140 0.728118 0.517763 O\n0.273131 0.728068 0.982158 O\n0.776575 0.777603 0.030648 O\n0.230435 0.228480 0.517724 O\n0.732181 0.266072 0.479430 O\n0.035992 0.482915 0.250004 O\n0.536984 0.996115 0.750039 O\n0.443007 0.000825 0.250053 O\n0.962723 0.505693 0.749993 O\n",
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{
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"structure_string": "Pm2 Cu1 Rh1\n1.0\n0.000000 3.542278 3.542278\n3.542278 0.000000 3.542278\n3.542278 3.542278 0.000000\nPm Cu Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Rh\n",
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{
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{
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{
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"structure_string": "Co2 P6 H32 N8 O22\n1.0\n10.748800 0.000000 0.000000\n0.000000 7.954324 0.000000\n0.000000 1.508175 9.012102\nCo P H N O\n2 6 32 8 22\ndirect\n0.507211 0.794383 0.615411 Co\n0.007211 0.205617 0.384589 Co\n0.497023 0.332812 0.218580 P\n0.997023 0.667188 0.781420 P\n0.449807 0.197117 0.533120 P\n0.949807 0.802883 0.466880 P\n0.646737 0.098550 0.760737 P\n0.146737 0.901450 0.239263 P\n0.531704 0.852551 0.054103 H\n0.031704 0.147449 0.945897 H\n0.433261 0.516712 0.780455 H\n0.933261 0.483288 0.219545 H\n0.306005 0.919779 0.904928 H\n0.806005 0.080221 0.095072 H\n0.477729 0.555012 0.335938 H\n0.977729 0.444988 0.664062 H\n0.685142 0.620787 0.752452 H\n0.185142 0.379213 0.247548 H\n0.607273 0.455117 0.679763 H\n0.107273 0.544883 0.320237 H\n0.328637 0.575494 0.557704 H\n0.828637 0.424506 0.442296 H\n0.322802 0.762875 0.445305 H\n0.822802 0.237125 0.554695 H\n0.267792 0.746652 0.616249 H\n0.767792 0.253348 0.383751 H\n0.515942 0.795486 0.125711 H\n0.015942 0.204514 0.874289 H\n0.682032 0.723014 0.443270 H\n0.182032 0.276986 0.556730 H\n0.610017 0.903372 0.375759 H\n0.110017 0.096628 0.624241 H\n0.772932 0.765791 0.118126 H\n0.272932 0.234209 0.881874 H\n0.698367 0.600329 0.107597 H\n0.198367 0.399671 0.892403 H\n0.331766 0.337384 0.065162 H\n0.831766 0.662616 0.934838 H\n0.585277 0.192425 0.972020 H\n0.085277 0.807575 0.027980 H\n0.500742 0.606199 0.792853 N\n0.000742 0.393801 0.207147 N\n0.603343 0.564297 0.727319 N\n0.103343 0.435703 0.272681 N\n0.336845 0.704868 0.554429 N\n0.836845 0.295132 0.445571 N\n0.599814 0.788442 0.443682 N\n0.099814 0.211558 0.556318 N\n0.589400 0.300954 0.105496 O\n0.089400 0.699046 0.894504 O\n0.356111 0.333288 0.175120 O\n0.856111 0.666712 0.824880 O\n0.531777 0.510558 0.264893 O\n0.031777 0.489442 0.735107 O\n0.508782 0.193930 0.365957 O\n0.008782 0.806070 0.634043 O\n0.402024 0.020120 0.586370 O\n0.902024 0.979880 0.413630 O\n0.366249 0.348836 0.524981 O\n0.866249 0.651164 0.475019 O\n0.573786 0.231433 0.622624 O\n0.073786 0.768567 0.377376 O\n0.561351 0.116563 0.898333 O\n0.061351 0.883437 0.101667 O\n0.772991 0.175616 0.762214 O\n0.272991 0.824384 0.237786 O\n0.630666 0.918967 0.729406 O\n0.130666 0.081033 0.270594 O\n0.781362 0.651502 0.093272 O\n0.281362 0.348498 0.906728 O\n",
"nsites": 70,
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 1.7240569017714682,
"density_atomic": 0.09084660089517058,
"volume": 770.5296544971911,
"volume_molar": 6.62891148448036,
"formula_full": "Co2 P6 H32 N8 O22",
"formula_reduced": "CoP3H16N4O11",
"formula_anonymous": "AB3C4D11E16",
"energy": -409.13202518,
"energy_per_atom": -5.844743216857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.85402518,
"band_gap": 1.8228,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9996787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.969000Z",
"spacegroup": 4
},
{
"id": "mp-1093856",
"created_at": "2022-09-04T14:47:44.030623Z",
"structure_string": "Mg1 Ti1 Zn2\n1.0\n-5.525518 5.565561 7.894743\n5.525518 -5.565561 7.894743\n5.525518 5.565561 -7.894743\nMg Ti Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ti\n0.000000 0.254311 0.254311 Zn\n0.000000 0.745689 0.745689 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Zn"
],
"chemical_system": "Mg-Ti-Zn",
"density": 0.3470913637180988,
"density_atomic": 0.004118888712967315,
"volume": 971.1357307146895,
"volume_molar": 146.20790168573288,
"formula_full": "Mg1 Ti1 Zn2",
"formula_reduced": "MgTiZn2",
"formula_anonymous": "ABC2",
"energy": -5.03329618,
"energy_per_atom": -1.258324045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -5.03329618,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:16.366000Z",
"spacegroup": 71
},
{
"id": "mp-756699",
"created_at": "2022-09-04T14:47:44.076600Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n-0.133674 -0.178223 5.279986\n0.345650 -6.320176 -0.373623\n8.435549 0.237756 0.564163\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.094938 0.121296 0.194658 Li\n0.650658 0.982823 0.810875 Li\n0.073381 0.617881 0.270367 Li\n0.672235 0.486155 0.735164 Li\n0.099027 0.793009 0.656795 Mn\n0.646422 0.310776 0.348573 Mn\n0.581406 0.799093 0.437632 P\n0.163781 0.304573 0.567553 P\n0.601970 0.289151 0.051474 C\n0.143766 0.814774 0.954249 C\n0.128975 0.834857 0.102844 O\n0.616552 0.268748 0.902795 O\n0.812182 0.306791 0.133173 O\n0.933623 0.797002 0.872256 O\n0.396284 0.294426 0.138122 O\n0.349546 0.810152 0.867496 O\n0.672485 0.004349 0.351131 O\n0.072960 0.099485 0.654490 O\n0.683766 0.620233 0.331639 O\n0.061344 0.483476 0.673447 O\n0.282591 0.781945 0.450461 O\n0.462504 0.321603 0.555050 O\n0.062465 0.323546 0.399170 O\n0.682987 0.779714 0.605739 O\n",
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"elements": [
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"P",
"C",
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],
"chemical_system": "C-Li-Mn-O-P",
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"density_atomic": 0.08480771646802987,
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"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -180.83489226,
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"total_magnetization": 1e-06,
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"updated_at": "2021-11-28T01:38:23.860000Z",
"spacegroup": 2
}
]
}