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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=46",
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"results": [
{
"id": "mp-1026768",
"created_at": "2022-09-04T14:40:21.599315Z",
"structure_string": "Li1 Mg14 Bi1\n1.0\n6.422968 0.058151 0.000000\n-3.161124 5.475226 0.000000\n0.000000 0.000000 10.496030\nLi Mg Bi\n1 14 1\ndirect\n0.166144 0.333071 0.125000 Li\n0.167226 0.333613 0.625000 Mg\n0.166357 0.833178 0.625000 Mg\n0.667844 0.332517 0.125000 Mg\n0.666157 0.333930 0.625000 Mg\n0.667844 0.835326 0.125000 Mg\n0.666157 0.832226 0.625000 Mg\n0.335463 0.171454 0.378627 Mg\n0.335463 0.171454 0.871373 Mg\n0.335463 0.664011 0.378627 Mg\n0.335463 0.664011 0.871373 Mg\n0.833357 0.166679 0.376567 Mg\n0.833357 0.166679 0.873433 Mg\n0.827951 0.663976 0.378612 Mg\n0.827951 0.663976 0.871388 Mg\n0.167804 0.833901 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.489122704386363,
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"formula_full": "Li1 Mg14 Bi1",
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"updated_at": "2021-11-28T01:35:06.335000Z",
"spacegroup": 38
},
{
"id": "mp-754108",
"created_at": "2022-09-04T14:40:21.262237Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.708687 0.048684 -0.034743\n2.896516 5.016106 0.004959\n-0.057441 -3.306057 4.921646\nLi Mn Co O\n2 1 3 8\ndirect\n0.499997 0.000000 0.499995 Li\n0.500003 0.500011 0.500007 Li\n0.000008 0.000010 0.000003 Mn\n0.000021 0.499963 0.999989 Co\n0.499972 0.000002 0.999994 Co\n0.500001 0.500021 0.000009 Co\n0.243530 0.009064 0.784697 O\n0.248741 0.530572 0.787035 O\n0.280373 0.460982 0.196081 O\n0.724308 0.039744 0.799252 O\n0.275689 0.960245 0.200725 O\n0.719642 0.539024 0.803920 O\n0.751265 0.469412 0.212954 O\n0.756450 0.990950 0.215336 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.410792722093135,
"density_atomic": 0.09953400538926938,
"volume": 140.65544680179545,
"volume_molar": 6.050334995007885,
"formula_full": "Li2 Mn1 Co3 O8",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -96.53845069,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.005000Z",
"spacegroup": 12
},
{
"id": "mp-1224871",
"created_at": "2022-09-04T14:40:21.272391Z",
"structure_string": "Ga3 Ge1 Pt8\n1.0\n4.125655 0.000000 0.000000\n0.000000 5.587310 0.000000\n0.000000 0.019574 8.001480\nGa Ge Pt\n3 1 8\ndirect\n0.000000 0.695971 0.398233 Ga\n0.500000 0.799818 0.892157 Ga\n0.500000 0.304904 0.604322 Ga\n0.000000 0.197153 0.103891 Ge\n0.000000 0.647455 0.073137 Pt\n0.000000 0.154766 0.426162 Pt\n0.500000 0.344741 0.928949 Pt\n0.500000 0.846792 0.571853 Pt\n0.000000 0.546853 0.705352 Pt\n0.000000 0.048100 0.797201 Pt\n0.500000 0.458414 0.298992 Pt\n0.500000 0.955032 0.199749 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ga",
"Ge",
"Pt"
],
"chemical_system": "Ga-Ge-Pt",
"density": 16.587697829131958,
"density_atomic": 0.06506017782277275,
"volume": 184.44462344828835,
"volume_molar": 9.256262373589909,
"formula_full": "Ga3 Ge1 Pt8",
"formula_reduced": "Ga3GePt8",
"formula_anonymous": "AB3C8",
"energy": -68.12467387,
"energy_per_atom": -5.677056155833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:05.266000Z",
"spacegroup": 6
},
{
"id": "mp-1027501",
"created_at": "2022-09-04T14:40:21.282476Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.654257 -2.865258 0.000000\n1.654257 2.865258 0.000000\n0.000000 0.000000 37.623623\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333333 0.666667 0.332632 Te\n0.333333 0.666667 0.230938 Te\n0.333333 0.666667 0.093897 Mo\n0.333333 0.666667 0.469691 Mo\n0.666667 0.333333 0.281805 Mo\n0.666667 0.333333 0.657543 W\n0.333333 0.666667 0.702462 Se\n0.333333 0.666667 0.612610 Se\n0.666667 0.333333 0.053317 S\n0.666667 0.333333 0.429095 S\n0.666667 0.333333 0.134487 S\n0.666667 0.333333 0.510270 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.716484014655956,
"density_atomic": 0.033645262542482415,
"volume": 356.66239741325006,
"volume_molar": 17.898926341847098,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -86.18970165,
"energy_per_atom": -7.1824751375,
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"updated_at": "2021-11-28T01:34:54.513000Z",
"spacegroup": 156
},
{
"id": "mp-1233740",
"created_at": "2022-09-04T14:40:21.287291Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.125617 0.000000 0.000000\n0.000000 8.810423 -1.198200\n0.000000 0.376557 9.984250\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.816110 0.597290 Ba\n0.750000 0.575977 0.872751 Ba\n0.250000 0.408959 0.199295 Ba\n0.750000 0.039663 0.817759 Ba\n0.250000 0.892865 0.093629 Ba\n0.750000 0.222279 0.468405 Ba\n0.750000 0.158166 0.131798 Mg\n0.250000 0.248926 0.717215 Sc\n0.750000 0.742221 0.269032 Sc\n0.250000 0.459731 0.541755 C\n0.750000 0.587593 0.484169 C\n0.250000 0.548235 0.447070 O\n0.750000 0.734174 0.499782 O\n0.250000 0.508837 0.667430 O\n0.250000 0.311848 0.511330 O\n0.750000 0.505793 0.582269 O\n0.750000 0.525048 0.357426 O\n0.500872 0.174802 0.254987 F\n0.250000 0.099363 0.862502 F\n0.750000 0.914241 0.118739 F\n0.493893 0.807368 0.836897 F\n0.476637 0.081324 0.619952 F\n0.515992 0.637311 0.120468 F\n0.976373 0.327452 0.802494 F\n0.523627 0.327452 0.802494 F\n0.023363 0.081324 0.619952 F\n0.018026 0.857444 0.327522 F\n0.006107 0.807368 0.836897 F\n0.999128 0.174802 0.254987 F\n0.984008 0.637311 0.120468 F\n0.481974 0.857444 0.327522 F\n",
"nsites": 31,
"nelements": 6,
"elements": [
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"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.059853057424402,
"density_atomic": 0.057237119161609715,
"volume": 541.6065737423143,
"volume_molar": 10.521390398766245,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.63782695,
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"energy_above_hull": null,
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"energy_uncorrected": -198.04782695,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.479000Z",
"spacegroup": 6
},
{
"id": "mp-776411",
"created_at": "2022-09-04T14:40:21.290828Z",
"structure_string": "Li8 Co8 P8 O32 F8\n1.0\n6.302826 0.000000 0.000000\n-0.045021 10.709574 0.000000\n-0.054512 -0.082622 10.943468\nLi Co P O F\n8 8 8 32 8\ndirect\n0.248183 0.772054 0.084558 Li\n0.537473 0.761406 0.337745 Li\n0.250923 0.558981 0.774629 Li\n0.249327 0.276860 0.410817 Li\n0.972048 0.266681 0.173481 Li\n0.487625 0.237696 0.667565 Li\n0.755472 0.223142 0.910945 Li\n0.242631 0.033885 0.731340 Li\n0.998360 0.998335 0.000565 Co\n0.508707 0.001596 0.003896 Co\n0.987430 0.994401 0.495416 Co\n0.502263 0.001528 0.496839 Co\n0.990839 0.505641 0.500374 Co\n0.505347 0.505509 0.499487 Co\n0.998441 0.502171 0.000324 Co\n0.507632 0.497321 0.003912 Co\n0.747562 0.958666 0.739678 P\n0.748359 0.760590 0.078512 P\n0.252562 0.738160 0.573840 P\n0.261916 0.536650 0.237288 P\n0.741662 0.457379 0.761424 P\n0.751046 0.262207 0.423218 P\n0.257421 0.237021 0.922851 P\n0.236323 0.039107 0.261831 P\n0.245813 0.983513 0.127950 O\n0.043027 0.980705 0.329100 O\n0.438229 0.988426 0.328147 O\n0.250199 0.878234 0.533658 O\n0.734048 0.821150 0.748654 O\n0.548467 0.827693 0.022550 O\n0.952370 0.825360 0.025629 O\n0.743710 0.764874 0.214652 O\n0.263265 0.721801 0.709031 O\n0.051995 0.672381 0.516706 O\n0.446378 0.677476 0.503806 O\n0.274965 0.677625 0.238958 O\n0.751796 0.623171 0.027141 O\n0.549219 0.515341 0.830877 O\n0.951753 0.501603 0.826129 O\n0.744102 0.509892 0.628689 O\n0.256110 0.479539 0.368522 O\n0.061533 0.481822 0.168278 O\n0.458528 0.481406 0.168733 O\n0.260093 0.377228 0.961974 O\n0.719204 0.316053 0.760138 O\n0.546957 0.322050 0.483783 O\n0.953562 0.328387 0.478001 O\n0.747832 0.265931 0.286879 O\n0.257693 0.215409 0.786167 O\n0.052926 0.180715 0.984420 O\n0.458479 0.174897 0.981412 O\n0.217445 0.179897 0.259718 O\n0.750123 0.124364 0.473397 O\n0.551001 0.023319 0.674485 O\n0.950265 0.006275 0.670586 O\n0.757516 0.022287 0.872966 O\n0.250803 0.966044 0.891879 F\n0.733682 0.881471 0.482211 F\n0.250417 0.617373 0.981145 F\n0.744438 0.536184 0.390821 F\n0.257987 0.465965 0.611171 F\n0.761040 0.377325 0.015444 F\n0.252640 0.120505 0.520803 F\n0.759035 0.044120 0.107854 F\n",
"nsites": 64,
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],
"chemical_system": "Co-F-Li-O-P",
"density": 3.2342415747445328,
"density_atomic": 0.08663980931036677,
"volume": 738.6904531464863,
"volume_molar": 6.950777948306759,
"formula_full": "Li8 Co8 P8 O32 F8",
"formula_reduced": "LiCoPO4F",
"formula_anonymous": "ABCDE4",
"energy": -435.86367409,
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"updated_at": "2021-11-28T01:34:55.075000Z",
"spacegroup": 1
},
{
"id": "mp-22687",
"created_at": "2022-09-04T14:40:21.296247Z",
"structure_string": "Ba1 In4\n1.0\n-2.529931 2.529931 6.136686\n2.529931 -2.529931 6.136686\n2.529931 2.529931 -6.136686\nBa In\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 In\n0.616670 0.616670 0.000000 In\n0.383330 0.383330 0.000000 In\n0.250000 0.750000 0.500000 In\n",
"nsites": 5,
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"elements": [
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"In"
],
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"density": 6.305512224070769,
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"volume": 157.1126835362669,
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"formula_full": "Ba1 In4",
"formula_reduced": "BaIn4",
"formula_anonymous": "AB4",
"energy": -14.69019563,
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"updated_at": "2021-11-28T01:35:03.205000Z",
"spacegroup": 139
},
{
"id": "mp-1207536",
"created_at": "2022-09-04T14:40:21.301861Z",
"structure_string": "Zr2 Cu2 O8 F12\n1.0\n8.834443 0.000000 0.000000\n0.000000 5.466362 0.000000\n0.000000 0.738545 7.270401\nZr Cu O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.886897 0.742296 0.578876 O\n0.113103 0.257704 0.421124 O\n0.386897 0.257704 0.921124 O\n0.613103 0.742296 0.078876 O\n0.166292 0.613875 0.606607 O\n0.833708 0.386125 0.393393 O\n0.666292 0.386125 0.893393 O\n0.333708 0.613875 0.106607 O\n0.329733 0.235342 0.570699 F\n0.670267 0.764658 0.429301 F\n0.829733 0.764658 0.929301 F\n0.170267 0.235342 0.070699 F\n0.147528 0.809562 0.851633 F\n0.852472 0.190438 0.148367 F\n0.647528 0.190438 0.648367 F\n0.352472 0.809562 0.351633 F\n0.464152 0.771477 0.731131 F\n0.535848 0.228523 0.268869 F\n0.964152 0.228523 0.768869 F\n0.035848 0.771477 0.231131 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Zr2 Cu2 O8 F12",
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"spacegroup": 14
},
{
"id": "mp-504910",
"created_at": "2022-09-04T14:40:21.302643Z",
"structure_string": "Sr2 Br4 O12\n1.0\n6.050504 3.878050 0.000000\n-6.050504 3.878050 0.000000\n0.000000 3.706437 6.560420\nSr Br O\n2 4 12\ndirect\n0.627500 0.386090 0.991507 Sr\n0.386090 0.627500 0.491507 Sr\n0.407872 0.777629 0.954599 Br\n0.777629 0.407872 0.454599 Br\n0.973225 0.111453 0.028532 Br\n0.111453 0.973225 0.528532 Br\n0.470952 0.634730 0.123352 O\n0.634730 0.470952 0.623352 O\n0.747692 0.524204 0.247507 O\n0.524204 0.747692 0.747507 O\n0.582023 0.049899 0.898429 O\n0.049899 0.582023 0.398429 O\n0.017961 0.368771 0.893615 O\n0.368771 0.017961 0.393615 O\n0.020996 0.768740 0.758433 O\n0.768740 0.020996 0.258433 O\n0.204666 0.168198 0.070327 O\n0.168198 0.204666 0.570327 O\n",
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"elements": [
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"volume": 307.86945021997525,
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"formula_full": "Sr2 Br4 O12",
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},
{
"id": "mp-1176299",
"created_at": "2022-09-04T14:40:21.287606Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.011908 -0.257404 0.000000\n-1.108336 9.706535 0.000000\n0.000000 0.000000 5.854351\nLi Mn Co O\n9 2 5 16\ndirect\n0.249345 0.250054 0.249904 Li\n0.750655 0.749946 0.249904 Li\n0.748997 0.253388 0.504404 Li\n0.251003 0.746612 0.504404 Li\n0.247388 0.252105 0.749313 Li\n0.752612 0.747895 0.749313 Li\n0.761641 0.258167 0.996185 Li\n0.238359 0.741833 0.996185 Li\n0.000000 0.500000 0.750335 Li\n0.000000 0.000000 0.001679 Mn\n0.500000 0.500000 0.500586 Mn\n0.500000 0.500000 0.989834 Co\n0.500000 0.000000 0.252141 Co\n0.000000 0.500000 0.254903 Co\n0.000000 0.000000 0.506508 Co\n0.500000 0.000000 0.746289 Co\n0.876284 0.114618 0.237998 O\n0.356391 0.610962 0.260449 O\n0.365020 0.115715 0.490129 O\n0.860504 0.608342 0.482271 O\n0.890900 0.119285 0.762298 O\n0.396037 0.617206 0.735826 O\n0.356319 0.113247 0.005285 O\n0.863386 0.606152 0.024801 O\n0.643609 0.389038 0.260449 O\n0.123716 0.885382 0.237998 O\n0.139496 0.391658 0.482271 O\n0.634980 0.884285 0.490129 O\n0.603963 0.382794 0.735826 O\n0.109100 0.880715 0.762298 O\n0.136614 0.393848 0.024801 O\n0.643681 0.886753 0.005285 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.240299684672035,
"density_atomic": 0.11302076827522088,
"volume": 283.13380353313175,
"volume_molar": 5.3283488087209525,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"energy_per_atom": -6.521830146875,
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"formation_energy": null,
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"energy_uncorrected": -186.1805647,
"band_gap": 0.4495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.002059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.830000Z",
"spacegroup": 3
},
{
"id": "mp-1228863",
"created_at": "2022-09-04T14:40:21.340729Z",
"structure_string": "Cs2 Mn2 Cr2 F12\n1.0\n-3.755553 3.818117 5.426361\n3.755553 -3.818117 5.426361\n3.755553 3.818117 -5.426361\nCs Mn Cr F\n2 2 2 12\ndirect\n0.621416 0.371416 0.250000 Cs\n0.378584 0.628584 0.750000 Cs\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.057087 0.307087 0.750000 F\n0.670526 0.920526 0.750000 F\n0.061949 0.334472 0.138381 F\n0.696091 0.923568 0.361619 F\n0.696091 0.334472 0.772523 F\n0.061949 0.923568 0.727477 F\n0.942913 0.692913 0.250000 F\n0.329474 0.079474 0.250000 F\n0.938051 0.665528 0.861619 F\n0.303909 0.076432 0.638381 F\n0.303909 0.665528 0.227477 F\n0.938051 0.076432 0.272523 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"F"
],
"chemical_system": "Cr-Cs-F-Mn",
"density": 3.775565104075753,
"density_atomic": 0.0578336634279431,
"volume": 311.2374166375748,
"volume_molar": 10.412864070945787,
"formula_full": "Cs2 Mn2 Cr2 F12",
"formula_reduced": "CsMnCrF6",
"formula_anonymous": "ABCD6",
"energy": -117.86796214,
"energy_per_atom": -6.548220118888889,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -104.98996214000002,
"band_gap": 1.5958,
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"is_magnetic": true,
"total_magnetization": 15.9991699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.440000Z",
"spacegroup": 74
},
{
"id": "mp-556422",
"created_at": "2022-09-04T14:40:19.713937Z",
"structure_string": "Nb4 Cl12 O4\n1.0\n11.501135 0.000000 0.000000\n0.000000 11.501135 0.000000\n0.000000 0.000000 4.001072\nNb Cl O\n4 12 4\ndirect\n0.623008 0.876992 0.695566 Nb\n0.123008 0.623008 0.304434 Nb\n0.376992 0.123008 0.695566 Nb\n0.876992 0.376992 0.304434 Nb\n0.098358 0.401642 0.237760 Cl\n0.820665 0.899598 0.754891 Cl\n0.179335 0.100402 0.754891 Cl\n0.401642 0.901642 0.762240 Cl\n0.901642 0.598358 0.237760 Cl\n0.600402 0.679335 0.754891 Cl\n0.399598 0.320665 0.754891 Cl\n0.899598 0.179335 0.245109 Cl\n0.598358 0.098358 0.762240 Cl\n0.679335 0.399598 0.245109 Cl\n0.320665 0.600402 0.245109 Cl\n0.100402 0.820665 0.245109 Cl\n0.114818 0.614818 0.752347 O\n0.614818 0.885182 0.247653 O\n0.385182 0.114818 0.247653 O\n0.885182 0.385182 0.752347 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Cl-Nb-O",
"density": 2.7016202279706802,
"density_atomic": 0.037789594049070944,
"volume": 529.2462251388408,
"volume_molar": 15.935976322423752,
"formula_full": "Nb4 Cl12 O4",
"formula_reduced": "NbCl3O",
"formula_anonymous": "ABC3",
"energy": -124.9727523,
"energy_per_atom": -6.248637615,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -114.8567523,
"band_gap": 2.8034,
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"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.734000Z",
"spacegroup": 113
}
]
}