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{
"id": "mp-1026407",
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"structure_string": "Mg14 Ga1 Bi1\n1.0\n6.380314 -0.113143 0.000000\n-3.288142 5.695228 0.000000\n0.000000 0.000000 10.298120\nMg Ga Bi\n14 1 1\ndirect\n0.167784 0.333892 0.625000 Mg\n0.167968 0.833983 0.625000 Mg\n0.668455 0.333692 0.125000 Mg\n0.666830 0.333500 0.625000 Mg\n0.668455 0.834762 0.125000 Mg\n0.666830 0.833329 0.625000 Mg\n0.332904 0.171488 0.375329 Mg\n0.332904 0.171488 0.874671 Mg\n0.332904 0.661417 0.375329 Mg\n0.332904 0.661417 0.874671 Mg\n0.836113 0.168057 0.373279 Mg\n0.836113 0.168057 0.876721 Mg\n0.830438 0.665220 0.378073 Mg\n0.830438 0.665220 0.871927 Mg\n0.164136 0.332067 0.125000 Ga\n0.164822 0.832411 0.125000 Bi\n",
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{
"id": "mp-1208194",
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"volume": 477.58857691205316,
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"formula_full": "Ti4 N8 F20",
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"spacegroup": 62
},
{
"id": "mp-1065265",
"created_at": "2022-09-04T14:46:52.678312Z",
"structure_string": "Na1 N3\n1.0\n2.531184 3.591620 0.000000\n-2.531184 3.591620 0.000000\n0.000000 2.533001 4.049653\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 N\n0.547790 0.547790 0.361179 N\n0.452210 0.452210 0.638821 N\n",
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"spacegroup": 12
},
{
"id": "mp-1047595",
"created_at": "2022-09-04T14:46:53.752260Z",
"structure_string": "Ba2 Mg3 Mn4 Tl2 O12\n1.0\n3.820369 0.000000 -0.351791\n-0.032394 3.820232 -0.351791\n0.197566 0.199249 23.065572\nBa Mg Mn Tl O\n2 3 4 2 12\ndirect\n0.163443 0.163443 0.326886 Ba\n0.836557 0.836557 0.673114 Ba\n0.078288 0.078288 0.156578 Mg\n0.921712 0.921712 0.843422 Mg\n0.000000 0.000000 0.000000 Mg\n0.535790 0.535790 0.071580 Mn\n0.391902 0.391902 0.783803 Mn\n0.608098 0.608098 0.216197 Mn\n0.464210 0.464210 0.928420 Mn\n0.724865 0.724865 0.449728 Tl\n0.275135 0.275135 0.550272 Tl\n0.404953 0.904953 0.809906 O\n0.529989 0.029989 0.059978 O\n0.221128 0.221128 0.442256 O\n0.970011 0.470011 0.940022 O\n0.778872 0.778872 0.557744 O\n0.095047 0.595047 0.190094 O\n0.595047 0.095047 0.190094 O\n0.347504 0.347504 0.695007 O\n0.904953 0.404953 0.809906 O\n0.029989 0.529989 0.059978 O\n0.470011 0.970011 0.940022 O\n0.652496 0.652496 0.304993 O\n",
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"elements": [
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],
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"density": 5.75270667294302,
"density_atomic": 0.06821473009942547,
"volume": 337.17057835568147,
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"formula_full": "Ba2 Mg3 Mn4 Tl2 O12",
"formula_reduced": "Ba2Mg3Mn4Tl2O12",
"formula_anonymous": "A2B2C3D4E12",
"energy": -157.14249687,
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"spacegroup": 139
},
{
"id": "mp-1174441",
"created_at": "2022-09-04T14:46:53.809212Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.577242 -0.185867 -2.016273\n0.895626 5.915452 -2.712612\n-0.282386 -0.121301 7.775430\nLi Mn Co O\n8 2 4 14\ndirect\n0.210066 0.430493 0.138853 Li\n0.928571 0.857143 0.285714 Li\n0.647077 0.283792 0.432575 Li\n0.354714 0.715614 0.561035 Li\n0.068839 0.147054 0.711759 Li\n0.788304 0.567232 0.859670 Li\n0.502429 0.998672 0.010394 Li\n0.428571 0.857143 0.285714 Li\n0.000980 0.000677 0.000173 Mn\n0.856163 0.713609 0.571256 Mn\n0.706618 0.443051 0.144086 Co\n0.150525 0.271234 0.427342 Co\n0.567471 0.142706 0.708497 Co\n0.289672 0.571580 0.862932 Co\n0.888735 0.266430 0.932189 O\n0.609854 0.694672 0.070713 O\n0.286567 0.136458 0.196169 O\n0.026864 0.571828 0.373143 O\n0.747826 0.993453 0.518479 O\n0.451558 0.429003 0.648313 O\n0.152476 0.854526 0.785754 O\n0.570576 0.577827 0.375259 O\n0.247288 0.019614 0.500715 O\n0.968408 0.447855 0.639239 O\n0.704667 0.859760 0.785675 O\n0.405585 0.285283 0.923116 O\n0.109317 0.720833 0.052950 O\n0.830279 0.142458 0.198286 O\n",
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"elements": [
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],
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"density": 4.107932585065162,
"density_atomic": 0.11080591986400193,
"volume": 252.69408019324155,
"volume_molar": 5.434854714794387,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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{
"id": "mp-1221450",
"created_at": "2022-09-04T14:46:53.755128Z",
"structure_string": "Na2 Fe7 P6 O24\n1.0\n6.565579 0.000000 0.000000\n-2.361118 8.191282 0.000000\n-2.616672 -1.211828 8.283496\nNa Fe P O\n2 7 6 24\ndirect\n0.248784 0.979781 0.021723 Na\n0.751216 0.020219 0.978277 Na\n0.629923 0.058766 0.384771 Fe\n0.871366 0.620002 0.943234 Fe\n0.370077 0.941234 0.615229 Fe\n0.128634 0.379998 0.056766 Fe\n0.748397 0.728535 0.272336 Fe\n0.251603 0.271465 0.727664 Fe\n0.000000 0.500000 0.500000 Fe\n0.116039 0.128588 0.341002 P\n0.368898 0.658757 0.872010 P\n0.883961 0.871412 0.658998 P\n0.631102 0.341243 0.127990 P\n0.246033 0.702350 0.292213 P\n0.753967 0.297650 0.707787 P\n0.612281 0.165887 0.173632 O\n0.892993 0.830753 0.831403 O\n0.387719 0.834113 0.826368 O\n0.107007 0.169247 0.168597 O\n0.688313 0.948534 0.598358 O\n0.807623 0.389534 0.039570 O\n0.311687 0.051466 0.401642 O\n0.192377 0.610466 0.960430 O\n0.461022 0.820966 0.271165 O\n0.035609 0.739601 0.177565 O\n0.538978 0.179034 0.728835 O\n0.964391 0.260399 0.822435 O\n0.709716 0.473583 0.280067 O\n0.851666 0.724402 0.536157 O\n0.290284 0.526417 0.719933 O\n0.148334 0.275598 0.463843 O\n0.767142 0.275026 0.533821 O\n0.754283 0.475338 0.736912 O\n0.232858 0.724974 0.466179 O\n0.245717 0.524662 0.263088 O\n0.889202 0.990961 0.321748 O\n0.600829 0.667052 0.994084 O\n0.110798 0.009039 0.678252 O\n0.399171 0.332948 0.005916 O\n",
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{
"id": "mp-604313",
"created_at": "2022-09-04T14:46:53.760565Z",
"structure_string": "Li4\n1.0\n4.457586 0.000000 0.000000\n0.000000 4.457586 0.000000\n0.000000 0.000000 4.457586\nLi\n4\ndirect\n0.875000 0.125000 0.625000 Li\n0.375000 0.375000 0.375000 Li\n0.125000 0.625000 0.875000 Li\n0.625000 0.875000 0.125000 Li\n",
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{
"id": "mp-1181331",
"created_at": "2022-09-04T14:46:52.689141Z",
"structure_string": "Ga1 Cu3 Hg1 Se4\n1.0\n5.935346 0.000000 0.000000\n0.000000 5.935346 0.000000\n0.000000 0.000000 5.935346\nGa Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.238738 0.238738 0.238738 Se\n0.761262 0.761262 0.238738 Se\n0.238738 0.761262 0.761262 Se\n0.761262 0.238738 0.761262 Se\n",
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"formula_full": "Ga1 Cu3 Hg1 Se4",
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"energy": -32.58909513,
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{
"id": "mp-757527",
"created_at": "2022-09-04T14:46:53.770406Z",
"structure_string": "Li2 Ti12 O24\n1.0\n5.942444 0.000000 0.000000\n0.000000 4.933999 0.000000\n0.000000 0.521282 14.233682\nLi Ti O\n2 12 24\ndirect\n0.124771 0.931646 0.219040 Li\n0.875229 0.931646 0.719040 Li\n0.871122 0.473883 0.154462 Ti\n0.378735 0.474928 0.153777 Ti\n0.621265 0.474928 0.653777 Ti\n0.128878 0.473883 0.654462 Ti\n0.624587 0.539164 0.340004 Ti\n0.126039 0.501146 0.350745 Ti\n0.873961 0.501146 0.850745 Ti\n0.375413 0.539164 0.840004 Ti\n0.874696 0.998479 0.496526 Ti\n0.375559 0.000437 0.500610 Ti\n0.624441 0.000437 0.000610 Ti\n0.125304 0.998479 0.996526 Ti\n0.372369 0.183047 0.066994 O\n0.877761 0.185014 0.066012 O\n0.627631 0.183047 0.566994 O\n0.122239 0.185014 0.566012 O\n0.624822 0.309222 0.225291 O\n0.125160 0.300889 0.226914 O\n0.869932 0.310964 0.402898 O\n0.380001 0.310706 0.403167 O\n0.375178 0.309222 0.725291 O\n0.874840 0.300889 0.726914 O\n0.619999 0.310706 0.903167 O\n0.130068 0.310964 0.902898 O\n0.625420 0.687770 0.095569 O\n0.124849 0.704730 0.102856 O\n0.882152 0.699690 0.273451 O\n0.367564 0.699952 0.273419 O\n0.875151 0.704730 0.602856 O\n0.374580 0.687770 0.595569 O\n0.632436 0.699952 0.773419 O\n0.117848 0.699690 0.773451 O\n0.624841 0.814686 0.434535 O\n0.124895 0.812647 0.434130 O\n0.875105 0.812647 0.934130 O\n0.375159 0.814686 0.934535 O\n",
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"volume": 417.3317377700605,
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"formula_full": "Li2 Ti12 O24",
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"energy": -345.52197933,
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{
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"structure_string": "Mn1 V2 Fe1\n1.0\n-4.667012 5.217743 6.640855\n4.667012 -5.217743 6.640855\n4.667012 5.217743 -6.640855\nMn V Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.262653 0.000000 0.262653 V\n0.737347 0.000000 0.737347 V\n0.500000 0.000000 0.500000 Fe\n",
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{
"id": "mp-1319",
"created_at": "2022-09-04T14:46:53.776428Z",
"structure_string": "Zr2 Te2\n1.0\n1.867965 -3.235410 0.000000\n1.867965 3.235410 0.000000\n0.000000 0.000000 8.155712\nZr Te\n2 2\ndirect\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.250000 Zr\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 7.371979359268993,
"density_atomic": 0.04057607702690243,
"volume": 98.58025450188178,
"volume_molar": 14.841604219173895,
"formula_full": "Zr2 Te2",
"formula_reduced": "ZrTe",
"formula_anonymous": "AB",
"energy": -26.72325756,
"energy_per_atom": -6.68081439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.87925756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.871000Z",
"spacegroup": 194
},
{
"id": "mp-1180875",
"created_at": "2022-09-04T14:46:55.077579Z",
"structure_string": "Mn2 N12 O32\n1.0\n6.834622 0.000000 0.000000\n0.000000 9.156219 0.000000\n0.000000 5.728816 12.065751\nMn N O\n2 12 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.727322 0.397248 0.895090 N\n0.772678 0.397248 0.395090 N\n0.272678 0.602752 0.104910 N\n0.227322 0.602752 0.604910 N\n0.530760 0.374020 0.908745 N\n0.969240 0.374020 0.408745 N\n0.469240 0.625980 0.091255 N\n0.030760 0.625980 0.591255 N\n0.784029 0.556113 0.852394 N\n0.715971 0.556113 0.352394 N\n0.215971 0.443887 0.147606 N\n0.284029 0.443887 0.647606 N\n0.968932 0.173440 0.049469 O\n0.531068 0.173440 0.549469 O\n0.031068 0.826560 0.950531 O\n0.468932 0.826560 0.450531 O\n0.196406 0.894809 0.163447 O\n0.303594 0.894809 0.663447 O\n0.803594 0.105191 0.836553 O\n0.696406 0.105191 0.336553 O\n0.823792 0.067919 0.089266 O\n0.676208 0.067919 0.589266 O\n0.176208 0.932081 0.910734 O\n0.323792 0.932081 0.410734 O\n0.313971 0.979312 0.185313 O\n0.186029 0.979312 0.685313 O\n0.686029 0.020688 0.814687 O\n0.813971 0.020688 0.314687 O\n0.478621 0.228936 0.948688 O\n0.021379 0.228936 0.448688 O\n0.521379 0.771064 0.051312 O\n0.978621 0.771064 0.551312 O\n0.405249 0.484435 0.885340 O\n0.094751 0.484435 0.385340 O\n0.594751 0.515565 0.114660 O\n0.905249 0.515565 0.614660 O\n0.963640 0.579370 0.846858 O\n0.536360 0.579370 0.346858 O\n0.036360 0.420630 0.153142 O\n0.463640 0.420630 0.653142 O\n0.666875 0.674045 0.818266 O\n0.833125 0.674045 0.318266 O\n0.333125 0.325955 0.181734 O\n0.166875 0.325955 0.681734 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mn",
"N",
"O"
],
"chemical_system": "Mn-N-O",
"density": 1.7372274489118587,
"density_atomic": 0.06092181047973087,
"volume": 755.0662010496968,
"volume_molar": 9.885032490955945,
"formula_full": "Mn2 N12 O32",
"formula_reduced": "Mn(N3O8)2",
"formula_anonymous": "AB6C16",
"energy": -274.83463039,
"energy_per_atom": -5.974665878043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.34663039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.080000Z",
"spacegroup": 14
}
]
}