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{
"id": "mp-866041",
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{
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{
"id": "mp-867004",
"created_at": "2022-09-04T14:40:02.012958Z",
"structure_string": "Th8 Ni28\n1.0\n2.487133 -4.307840 0.000000\n2.487133 4.307840 0.000000\n0.000000 0.000000 24.761988\nTh Ni\n8 28\ndirect\n0.333333 0.666667 0.175665 Th\n0.666667 0.333333 0.675665 Th\n0.666667 0.333333 0.824335 Th\n0.333333 0.666667 0.324335 Th\n0.333333 0.666667 0.031952 Th\n0.666667 0.333333 0.531952 Th\n0.666667 0.333333 0.968048 Th\n0.333333 0.666667 0.468048 Th\n0.833423 0.666846 0.250000 Ni\n0.166577 0.333154 0.750000 Ni\n0.333154 0.166577 0.250000 Ni\n0.833423 0.166577 0.250000 Ni\n0.166577 0.833423 0.750000 Ni\n0.666846 0.833423 0.750000 Ni\n0.832783 0.665567 0.085539 Ni\n0.167217 0.334433 0.585539 Ni\n0.334433 0.167217 0.085539 Ni\n0.832783 0.167217 0.085539 Ni\n0.167217 0.832783 0.585539 Ni\n0.665567 0.832783 0.585539 Ni\n0.167217 0.334433 0.914461 Ni\n0.167217 0.832783 0.914461 Ni\n0.665567 0.832783 0.914461 Ni\n0.334433 0.167217 0.414461 Ni\n0.832783 0.167217 0.414461 Ni\n0.832783 0.665567 0.414461 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.167376 Ni\n0.000000 0.000000 0.667376 Ni\n0.000000 0.000000 0.832624 Ni\n0.000000 0.000000 0.332624 Ni\n0.333333 0.666667 0.832475 Ni\n0.666667 0.333333 0.332475 Ni\n0.666667 0.333333 0.167525 Ni\n0.333333 0.666667 0.667525 Ni\n",
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{
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"structure_string": "Ba6 Yb2 Ru4 O18\n1.0\n2.983349 -5.167313 0.000000\n2.983349 5.167313 0.000000\n0.000000 0.000000 14.446568\nBa Yb Ru O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.907753 Ba\n0.666667 0.333333 0.407753 Ba\n0.666667 0.333333 0.092247 Ba\n0.333333 0.666667 0.592247 Ba\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.333333 0.666667 0.163837 Ru\n0.666667 0.333333 0.663837 Ru\n0.666667 0.333333 0.836163 Ru\n0.333333 0.666667 0.336163 Ru\n0.492053 0.984106 0.250000 O\n0.507947 0.492053 0.750000 O\n0.984106 0.492053 0.750000 O\n0.015894 0.507947 0.250000 O\n0.492053 0.507947 0.250000 O\n0.507947 0.015894 0.750000 O\n0.178465 0.356929 0.410257 O\n0.821535 0.178465 0.910257 O\n0.356929 0.178465 0.910257 O\n0.643071 0.821535 0.410257 O\n0.178465 0.821535 0.410257 O\n0.821535 0.643071 0.589743 O\n0.821535 0.178465 0.589743 O\n0.821535 0.643071 0.910257 O\n0.356929 0.178465 0.589743 O\n0.643071 0.821535 0.089743 O\n0.178465 0.356929 0.089743 O\n0.178465 0.821535 0.089743 O\n",
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{
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"created_at": "2022-09-04T14:40:02.131168Z",
"structure_string": "Eu3 S3\n1.0\n-2.052911 2.052911 14.279890\n2.052911 -2.052911 14.279890\n2.052911 2.052911 -14.279890\nEu S\n3 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.400178 0.400178 0.000000 Eu\n0.599822 0.599822 0.000000 Eu\n0.500000 0.500000 0.000000 S\n0.896609 0.896609 0.000000 S\n0.103391 0.103391 0.000000 S\n",
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{
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{
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{
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{
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"id": "mp-1247615",
"created_at": "2022-09-04T14:40:01.994341Z",
"structure_string": "Ca16 Mn12 Cr4 O44\n1.0\n-0.025575 0.011105 5.424771\n10.837399 -0.043805 -0.053258\n-0.059337 15.496839 0.031752\nCa Mn Cr O\n16 12 4 44\ndirect\n0.011001 0.998040 0.109220 Ca\n0.994647 0.016433 0.629752 Ca\n0.965699 0.542103 0.126843 Ca\n0.997198 0.523103 0.624068 Ca\n0.999906 0.496703 0.390666 Ca\n0.000727 0.497484 0.857719 Ca\n0.007029 0.964146 0.386299 Ca\n0.014454 0.970723 0.874063 Ca\n0.509899 0.236044 0.397803 Ca\n0.506878 0.226389 0.873396 Ca\n0.499110 0.730195 0.385587 Ca\n0.500682 0.739924 0.862970 Ca\n0.467127 0.221298 0.112231 Ca\n0.517839 0.268780 0.631657 Ca\n0.505889 0.779632 0.118212 Ca\n0.510628 0.771374 0.625345 Ca\n0.503833 0.000750 0.502550 Mn\n0.470728 0.506589 0.986790 Mn\n0.504484 0.497153 0.504197 Mn\n0.012792 0.248353 0.511592 Mn\n0.994672 0.743932 0.997572 Mn\n0.005045 0.749578 0.503216 Mn\n0.011442 0.251942 0.754446 Mn\n0.004624 0.752130 0.250247 Mn\n0.003549 0.751421 0.747193 Mn\n0.503779 0.002850 0.750565 Mn\n0.498922 0.514677 0.253544 Mn\n0.508117 0.500385 0.746548 Mn\n0.508262 0.993323 0.994845 Cr\n0.019941 0.238977 0.995629 Cr\n0.880604 0.266939 0.233616 Cr\n0.529072 0.985625 0.255260 Cr\n0.213729 0.109157 0.779033 O\n0.167873 0.582788 0.257836 O\n0.226498 0.612073 0.764495 O\n0.695631 0.392609 0.183586 O\n0.800276 0.397861 0.728371 O\n0.847499 0.918674 0.237784 O\n0.784939 0.893459 0.729647 O\n0.613804 0.168468 0.248839 O\n0.712442 0.148478 0.735287 O\n0.702189 0.661379 0.224729 O\n0.719174 0.644074 0.725626 O\n0.298713 0.358444 0.775031 O\n0.305556 0.851362 0.279361 O\n0.283546 0.861492 0.769661 O\n0.282716 0.357812 0.485818 O\n0.329629 0.348670 0.999621 O\n0.291566 0.858088 0.480890 O\n0.290759 0.841165 0.977617 O\n0.725331 0.142692 0.014459 O\n0.713318 0.148148 0.520550 O\n0.690473 0.629890 0.028519 O\n0.717930 0.641238 0.520134 O\n0.792766 0.391229 0.515502 O\n0.790613 0.883753 0.016285 O\n0.792637 0.895577 0.519713 O\n0.215186 0.109220 0.475534 O\n0.217278 0.098557 0.982004 O\n0.225911 0.609552 0.484552 O\n0.158206 0.584786 0.991867 O\n0.584135 0.016955 0.380323 O\n0.589732 0.005557 0.871137 O\n0.562048 0.489594 0.377191 O\n0.578041 0.515644 0.869841 O\n0.424797 0.486157 0.626347 O\n0.437858 0.996456 0.129495 O\n0.423738 0.994665 0.626003 O\n0.055944 0.225329 0.137815 O\n0.088171 0.235125 0.635181 O\n0.080616 0.749605 0.124849 O\n0.078859 0.746123 0.624651 O\n0.021066 0.289612 0.333326 O\n0.927343 0.283753 0.882794 O\n0.928895 0.747017 0.376069 O\n0.927716 0.745950 0.873849 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032682229733537,
"density_atomic": 0.08342237888245049,
"volume": 911.026525713091,
"volume_molar": 7.218855228865781,
"formula_full": "Ca16 Mn12 Cr4 O44",
"formula_reduced": "Ca4Mn3CrO11",
"formula_anonymous": "AB3C4D11",
"energy": -592.32037404,
"energy_per_atom": -7.793689132105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.08037404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.998068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.234000Z",
"spacegroup": 1
},
{
"id": "mp-849772",
"created_at": "2022-09-04T14:40:01.995449Z",
"structure_string": "Li1 Ti3 Nb1 Cu3 O12\n1.0\n6.452531 0.000000 0.000000\n-2.140224 6.115054 0.000000\n-2.164087 -3.049177 5.343142\nLi Ti Nb Cu O\n1 3 1 3 12\ndirect\n0.954181 0.913545 0.875966 Li\n0.482167 0.482839 0.475970 Ti\n0.003569 0.992387 0.481130 Ti\n0.986849 0.486490 0.981651 Ti\n0.503740 0.000801 0.994725 Nb\n0.499202 0.497788 0.996431 Cu\n0.503604 0.998286 0.500797 Cu\n0.998015 0.502848 0.500484 Cu\n0.179004 0.310940 0.489597 O\n0.521882 0.820995 0.695662 O\n0.131799 0.821862 0.312449 O\n0.309404 0.488587 0.180012 O\n0.691829 0.867975 0.179192 O\n0.172308 0.696443 0.871480 O\n0.821601 0.313435 0.131516 O\n0.696554 0.516120 0.820881 O\n0.301042 0.125547 0.818906 O\n0.875370 0.179721 0.698569 O\n0.489211 0.178793 0.311597 O\n0.817669 0.693594 0.510985 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.9311844416643185,
"density_atomic": 0.0948643167833402,
"volume": 210.8274288811654,
"volume_molar": 6.348162263956337,
"formula_full": "Li1 Ti3 Nb1 Cu3 O12",
"formula_reduced": "LiTi3Nb(CuO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -157.42355947,
"energy_per_atom": -7.871177973499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.17955947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0009595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.432000Z",
"spacegroup": 1
}
]
}