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{
"id": "mp-1174284",
"created_at": "2022-09-04T14:39:33.274005Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.463283 12.118421 0.000000\n-1.463283 12.118421 0.000000\n0.000000 0.371726 5.180322\nLi Mn Co O\n6 2 2 10\ndirect\n0.502505 0.502505 0.511955 Li\n0.108884 0.108884 0.287692 Li\n0.702369 0.702369 0.090877 Li\n0.289162 0.289162 0.916193 Li\n0.891850 0.891850 0.693595 Li\n0.799401 0.799401 0.407412 Li\n0.000357 0.000357 0.003077 Mn\n0.397521 0.397521 0.207937 Mn\n0.605723 0.605723 0.779194 Co\n0.208832 0.208832 0.576774 Co\n0.454436 0.454436 0.882272 O\n0.045991 0.045991 0.691856 O\n0.646836 0.646836 0.469495 O\n0.246148 0.246148 0.266316 O\n0.858465 0.858465 0.063601 O\n0.542777 0.542777 0.137604 O\n0.145177 0.145177 0.937287 O\n0.747639 0.747639 0.746495 O\n0.357621 0.357621 0.513341 O\n0.948307 0.948307 0.317029 O\n",
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"formula_full": "Li6 Mn2 Co2 O10",
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"spacegroup": 8
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{
"id": "mp-1022965",
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"structure_string": "K6 V4 P6 O24\n1.0\n4.587008 7.732969 0.000000\n-4.587008 7.732969 0.000000\n0.000000 5.069209 7.598677\nK V P O\n6 4 6 24\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.094787 0.254893 0.757721 K\n0.745107 0.905213 0.742279 K\n0.254893 0.094787 0.257721 K\n0.905213 0.745107 0.242279 K\n0.157161 0.650314 0.548033 V\n0.650314 0.157161 0.048033 V\n0.349686 0.842839 0.951967 V\n0.842839 0.349686 0.451967 V\n0.546378 0.740382 0.245375 P\n0.045574 0.954426 0.750000 P\n0.259618 0.453622 0.254625 P\n0.740382 0.546378 0.745375 P\n0.954426 0.045574 0.250000 P\n0.453622 0.259618 0.754625 P\n0.710726 0.572258 0.273800 O\n0.583626 0.906674 0.219095 O\n0.212921 0.922997 0.785026 O\n0.517341 0.775311 0.074892 O\n0.372046 0.729621 0.402352 O\n0.874352 0.980671 0.911726 O\n0.077003 0.787079 0.714974 O\n0.427742 0.289274 0.226200 O\n0.224689 0.482659 0.425108 O\n0.270379 0.627954 0.097648 O\n0.980671 0.874352 0.411726 O\n0.906674 0.583626 0.719095 O\n0.093326 0.416374 0.280905 O\n0.019329 0.125648 0.588274 O\n0.729621 0.372046 0.902352 O\n0.775311 0.517341 0.574892 O\n0.572258 0.710726 0.773800 O\n0.922997 0.212921 0.285026 O\n0.125648 0.019329 0.088274 O\n0.627954 0.270379 0.597648 O\n0.482659 0.224689 0.925108 O\n0.787080 0.077003 0.214974 O\n0.416374 0.093326 0.780905 O\n0.289274 0.427742 0.726200 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "K-O-P-V",
"density": 3.1055972943045833,
"density_atomic": 0.07420210825030048,
"volume": 539.0682413641263,
"volume_molar": 8.115862071851057,
"formula_full": "K6 V4 P6 O24",
"formula_reduced": "K3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -300.07300818,
"energy_per_atom": -7.501825204499999,
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"updated_at": "2021-11-28T01:34:38.244000Z",
"spacegroup": 15
},
{
"id": "mp-1111116",
"created_at": "2022-09-04T14:39:33.324609Z",
"structure_string": "K2 Rb1 Nb1 F6\n1.0\n0.000000 4.734903 4.734903\n4.734903 0.000000 4.734903\n4.734903 4.734903 0.000000\nK Rb Nb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.777695 0.222305 0.222305 F\n0.222305 0.222305 0.777695 F\n0.222305 0.777695 0.777695 F\n0.222305 0.777695 0.222305 F\n0.777695 0.222305 0.777695 F\n0.777695 0.777695 0.222305 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Nb",
"F"
],
"chemical_system": "F-K-Nb-Rb",
"density": 2.898316343181921,
"density_atomic": 0.0471017176902577,
"volume": 212.30648244635788,
"volume_molar": 12.785395215524364,
"formula_full": "K2 Rb1 Nb1 F6",
"formula_reduced": "K2RbNbF6",
"formula_anonymous": "ABC2D6",
"energy": -53.96816446,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.102000Z",
"spacegroup": 225
},
{
"id": "mp-1219589",
"created_at": "2022-09-04T14:39:33.285572Z",
"structure_string": "Rb2 Cr2 Ni2 F12\n1.0\n-3.660285 3.675758 5.235210\n3.660285 -3.675758 5.235210\n3.660285 3.675758 -5.235210\nRb Cr Ni F\n2 2 2 12\ndirect\n0.370171 0.120171 0.250000 Rb\n0.629829 0.879829 0.750000 Rb\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.316775 0.566775 0.750000 F\n0.925368 0.175368 0.750000 F\n0.329313 0.185819 0.759824 F\n0.925995 0.569489 0.740176 F\n0.329313 0.569489 0.143494 F\n0.925995 0.185819 0.356506 F\n0.683225 0.433225 0.250000 F\n0.074632 0.824632 0.250000 F\n0.670687 0.814181 0.240176 F\n0.074005 0.430511 0.259824 F\n0.670687 0.430511 0.856506 F\n0.074005 0.814181 0.643494 F\n",
"nsites": 18,
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"elements": [
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"Cr",
"Ni",
"F"
],
"chemical_system": "Cr-F-Ni-Rb",
"density": 3.655878661866909,
"density_atomic": 0.06388760288444571,
"volume": 281.74480160973985,
"volume_molar": 9.42614918717849,
"formula_full": "Rb2 Cr2 Ni2 F12",
"formula_reduced": "RbCrNiF6",
"formula_anonymous": "ABCD6",
"energy": -107.10321292,
"energy_per_atom": -5.950178495555556,
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"band_gap": 3.228,
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"updated_at": "2021-11-28T01:34:31.421000Z",
"spacegroup": 74
},
{
"id": "mp-989514",
"created_at": "2022-09-04T14:39:33.288383Z",
"structure_string": "Cs2 Na1 Sb1 Cl6\n1.0\n0.000000 5.479864 5.479864\n5.479864 0.000000 5.479864\n5.479864 5.479864 0.000000\nCs Na Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.756538 0.243462 0.243462 Cl\n0.243462 0.243462 0.756538 Cl\n0.243462 0.756538 0.756538 Cl\n0.243462 0.756538 0.243462 Cl\n0.756538 0.243462 0.756538 Cl\n0.756538 0.756538 0.243462 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cs-Na-Sb",
"density": 3.144792737315301,
"density_atomic": 0.030385099554420883,
"volume": 329.10867980174345,
"volume_molar": 19.819387951038678,
"formula_full": "Cs2 Na1 Sb1 Cl6",
"formula_reduced": "Cs2NaSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.51326644,
"energy_per_atom": -3.751326644,
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"updated_at": "2021-11-28T01:34:30.919000Z",
"spacegroup": 225
},
{
"id": "mp-1639712",
"created_at": "2022-09-04T14:39:33.299906Z",
"structure_string": "Ca8 Mn6 Sb2 O24\n1.0\n-5.353374 -0.015142 0.063873\n-0.095895 -7.858385 -5.432239\n0.053311 -7.879087 5.460919\nCa Mn Sb O\n8 6 2 24\ndirect\n0.990428 0.842092 0.885004 Ca\n0.992084 0.350780 0.389134 Ca\n0.009562 0.157851 0.114968 Ca\n0.007863 0.649279 0.610874 Ca\n0.512985 0.598558 0.139083 Ca\n0.512377 0.088110 0.645969 Ca\n0.487137 0.401456 0.860770 Ca\n0.487607 0.911908 0.354164 Ca\n0.499935 0.500130 0.500000 Mn\n0.000133 0.499943 0.999999 Mn\n0.999885 0.000041 0.500046 Mn\n0.505366 0.253453 0.251072 Mn\n0.494385 0.746463 0.748857 Mn\n0.500177 0.000053 0.999963 Mn\n0.997157 0.244804 0.748544 Sb\n0.002784 0.755171 0.251478 Sb\n0.708155 0.623479 0.910042 O\n0.710488 0.125521 0.417187 O\n0.291973 0.376503 0.089859 O\n0.289346 0.874529 0.582860 O\n0.309353 0.167612 0.866261 O\n0.300248 0.675236 0.385366 O\n0.690835 0.832256 0.133748 O\n0.699825 0.324766 0.614687 O\n0.084750 0.646719 0.118595 O\n0.084186 0.130814 0.611990 O\n0.915299 0.353280 0.881412 O\n0.915782 0.869262 0.387923 O\n0.788490 0.376600 0.167736 O\n0.792054 0.872593 0.660021 O\n0.211665 0.623364 0.832286 O\n0.207866 0.127513 0.339923 O\n0.201618 0.419929 0.620437 O\n0.202923 0.931927 0.129109 O\n0.798324 0.580026 0.379585 O\n0.796944 0.067968 0.871016 O\n0.418731 0.396498 0.363646 O\n0.423110 0.871681 0.859821 O\n0.581234 0.603555 0.636286 O\n0.576935 0.128281 0.140281 O\n",
"nsites": 40,
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],
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"density": 4.623226394998914,
"density_atomic": 0.08715804701137103,
"volume": 458.9363962547419,
"volume_molar": 6.909448945332982,
"formula_full": "Ca8 Mn6 Sb2 O24",
"formula_reduced": "Ca4Mn3SbO12",
"formula_anonymous": "AB3C4D12",
"energy": -299.83744865,
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"updated_at": "2021-11-28T01:34:41.713000Z",
"spacegroup": 2
},
{
"id": "mp-504862",
"created_at": "2022-09-04T14:39:33.310077Z",
"structure_string": "Ti4 Cd1 Cu3 O12\n1.0\n-3.728914 3.728914 3.728914\n3.728914 -3.728914 3.728914\n3.728914 3.728914 -3.728914\nTi Cd Cu O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.177937 0.304696 0.482633 O\n0.695304 0.873241 0.177937 O\n0.126759 0.822063 0.304696 O\n0.695304 0.517367 0.822063 O\n0.873241 0.177937 0.695304 O\n0.304696 0.126759 0.822063 O\n0.517367 0.822063 0.695304 O\n0.482633 0.177937 0.304696 O\n0.304696 0.482633 0.177937 O\n0.177937 0.695304 0.873241 O\n0.822063 0.304696 0.126759 O\n0.822063 0.695304 0.517367 O\n",
"nsites": 20,
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],
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"density": 5.496531805503225,
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"volume": 207.39920787184167,
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"formula_full": "Ti4 Cd1 Cu3 O12",
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"updated_at": "2021-11-28T01:34:24.912000Z",
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},
{
"id": "mp-1105750",
"created_at": "2022-09-04T14:39:33.310225Z",
"structure_string": "Li1 Au1 S4 O14\n1.0\n5.542645 0.000000 0.000000\n-1.500750 6.550588 0.000000\n-0.293466 -2.593335 8.212538\nLi Au S O\n1 1 4 14\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Au\n0.936332 0.737996 0.768252 S\n0.063668 0.262004 0.231748 S\n0.660123 0.306820 0.756582 S\n0.339877 0.693180 0.243418 S\n0.857293 0.663490 0.583794 O\n0.142707 0.336510 0.416206 O\n0.456237 0.403116 0.702406 O\n0.543763 0.596884 0.297594 O\n0.200146 0.828126 0.790297 O\n0.799854 0.171874 0.209703 O\n0.775533 0.855202 0.860625 O\n0.224467 0.144798 0.139375 O\n0.593404 0.260054 0.903791 O\n0.406596 0.739946 0.096209 O\n0.909395 0.516106 0.817782 O\n0.090605 0.483894 0.182218 O\n0.734329 0.153814 0.626863 O\n0.265671 0.846186 0.373137 O\n",
"nsites": 20,
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"elements": [
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"volume": 298.17741185313315,
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"formula_full": "Li1 Au1 S4 O14",
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},
{
"id": "mp-1222478",
"created_at": "2022-09-04T14:39:33.323535Z",
"structure_string": "Li6 S2 N2 O6\n1.0\n0.000000 0.000000 -4.867943\n0.000000 -5.390641 0.000000\n-6.221858 0.000000 0.000000\nLi S N O\n6 2 2 6\ndirect\n0.515362 0.854668 0.000000 Li\n0.015362 0.145332 0.500000 Li\n0.508360 0.322058 0.257143 Li\n0.508360 0.322058 0.742857 Li\n0.008360 0.677942 0.242857 Li\n0.008360 0.677942 0.757143 Li\n0.502830 0.833749 0.500000 S\n0.002830 0.166251 0.000000 S\n0.596025 0.096447 0.500000 N\n0.096025 0.903553 0.000000 N\n0.687317 0.196977 0.000000 O\n0.187317 0.803023 0.500000 O\n0.597573 0.681312 0.302898 O\n0.597573 0.681312 0.697102 O\n0.097573 0.318688 0.197102 O\n0.097573 0.318688 0.802898 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Li6 S2 N2 O6",
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"spacegroup": 31
},
{
"id": "mp-653788",
"created_at": "2022-09-04T14:39:33.480454Z",
"structure_string": "Mn8 C32 I8 O32\n1.0\n12.423827 0.000000 0.000000\n0.000000 9.905784 0.000000\n0.000000 4.205386 12.502542\nMn C I O\n8 32 8 32\ndirect\n0.868295 0.896733 0.312913 Mn\n0.368295 0.103267 0.187087 Mn\n0.632043 0.328630 0.707846 Mn\n0.867957 0.328630 0.207846 Mn\n0.132043 0.671370 0.792154 Mn\n0.631705 0.896733 0.812913 Mn\n0.367957 0.671370 0.292154 Mn\n0.131705 0.103267 0.687087 Mn\n0.215866 0.537263 0.887129 C\n0.213922 0.241584 0.713289 C\n0.955358 0.761067 0.403121 C\n0.042599 0.092524 0.805587 C\n0.222498 0.100871 0.573060 C\n0.542599 0.907476 0.694413 C\n0.459789 0.683315 0.402122 C\n0.957401 0.907476 0.194413 C\n0.044642 0.238933 0.596879 C\n0.544642 0.761067 0.903121 C\n0.953222 0.464673 0.234070 C\n0.786078 0.758416 0.286711 C\n0.784134 0.462737 0.112871 C\n0.455358 0.238933 0.096879 C\n0.286078 0.241584 0.213289 C\n0.715866 0.462737 0.612871 C\n0.546778 0.464673 0.734070 C\n0.722498 0.899129 0.926940 C\n0.046778 0.535327 0.765930 C\n0.777502 0.899129 0.426940 C\n0.040211 0.683315 0.902122 C\n0.284134 0.537263 0.387129 C\n0.457401 0.092524 0.305587 C\n0.713922 0.758416 0.786711 C\n0.959789 0.316685 0.097878 C\n0.224185 0.676073 0.677140 C\n0.724185 0.323927 0.822860 C\n0.275815 0.676073 0.177140 C\n0.775815 0.323927 0.322860 C\n0.540211 0.316685 0.597878 C\n0.277502 0.100871 0.073060 C\n0.453222 0.535327 0.265930 C\n0.985784 0.114489 0.346469 I\n0.747533 0.112183 0.178034 I\n0.252467 0.887817 0.821966 I\n0.247533 0.887817 0.321966 I\n0.752467 0.112183 0.678034 I\n0.485784 0.885511 0.153531 I\n0.514216 0.114489 0.846469 I\n0.014216 0.885511 0.653531 I\n0.511250 0.088767 0.377900 O\n0.719412 0.324980 0.392395 O\n0.780588 0.324980 0.892395 O\n0.732503 0.549216 0.052243 O\n0.988750 0.088767 0.877900 O\n0.982726 0.686511 0.970504 O\n0.219412 0.675020 0.107605 O\n0.508733 0.327383 0.040394 O\n0.267497 0.450784 0.947757 O\n0.721284 0.895034 0.497785 O\n0.778716 0.895034 0.997785 O\n0.764324 0.667750 0.771711 O\n0.991267 0.327383 0.540394 O\n0.493904 0.552050 0.750737 O\n0.993904 0.447950 0.749263 O\n0.767497 0.549216 0.552243 O\n0.735676 0.667750 0.271711 O\n0.232503 0.450784 0.447757 O\n0.221284 0.104966 0.002215 O\n0.280588 0.675020 0.607605 O\n0.017274 0.313489 0.029496 O\n0.006096 0.552050 0.250737 O\n0.235676 0.332250 0.228289 O\n0.482726 0.313489 0.529496 O\n0.517274 0.686511 0.470504 O\n0.008733 0.672617 0.459606 O\n0.506096 0.447950 0.249263 O\n0.488750 0.911233 0.622100 O\n0.491267 0.672617 0.959606 O\n0.278716 0.104966 0.502215 O\n0.011250 0.911233 0.122100 O\n0.264324 0.332250 0.728289 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"C",
"I",
"O"
],
"chemical_system": "C-I-Mn-O",
"density": 2.5372943488174537,
"density_atomic": 0.05199330394355069,
"volume": 1538.6596721542505,
"volume_molar": 11.582531409310436,
"formula_full": "Mn8 C32 I8 O32",
"formula_reduced": "MnC4IO4",
"formula_anonymous": "ABC4D4",
"energy": -600.00399983,
"energy_per_atom": -7.500049997875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.64399983,
"band_gap": 2.353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.210000Z",
"spacegroup": 14
},
{
"id": "mp-1218184",
"created_at": "2022-09-04T14:39:33.567161Z",
"structure_string": "Sr1 La1 Al1 O4\n1.0\n-1.900861 1.900861 6.286267\n1.900861 -1.900861 6.286267\n1.900861 1.900861 -6.286267\nSr La Al O\n1 1 1 4\ndirect\n0.642178 0.642178 0.000000 Sr\n0.358092 0.358092 0.000000 La\n0.004376 0.004376 0.000000 Al\n0.839400 0.839400 0.000000 O\n0.164277 0.164277 0.000000 O\n0.995839 0.495839 0.500000 O\n0.495839 0.995839 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"La",
"Al",
"O"
],
"chemical_system": "Al-La-O-Sr",
"density": 5.802906805049528,
"density_atomic": 0.0770450080530664,
"volume": 90.85598375404933,
"volume_molar": 7.816393186502261,
"formula_full": "Sr1 La1 Al1 O4",
"formula_reduced": "SrLaAlO4",
"formula_anonymous": "ABCD4",
"energy": -55.01003264,
"energy_per_atom": -7.858576091428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.26203264,
"band_gap": 2.895900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 107
},
{
"id": "mp-545525",
"created_at": "2022-09-04T14:39:33.628904Z",
"structure_string": "Nb2 Cu2 O6 F2\n1.0\n-3.840272 0.000000 0.000000\n-0.394532 -6.645143 0.000000\n1.134980 2.564462 6.191993\nNb Cu O F\n2 2 6 2\ndirect\n0.268273 0.217246 0.162542 Nb\n0.731727 0.782754 0.837458 Nb\n0.288830 0.804498 0.352782 Cu\n0.711170 0.195502 0.647218 Cu\n0.753284 0.144736 0.082621 O\n0.246716 0.855264 0.917379 O\n0.668214 0.891440 0.606378 O\n0.712545 0.491953 0.691838 O\n0.331786 0.108560 0.393622 O\n0.287455 0.508047 0.308162 O\n0.840105 0.754566 0.146714 F\n0.159895 0.245434 0.853286 F\n",
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"elements": [
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"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-Nb-O",
"density": 4.696352666023964,
"density_atomic": 0.0759424269955808,
"volume": 158.01443902626784,
"volume_molar": 7.929876616071852,
"formula_full": "Nb2 Cu2 O6 F2",
"formula_reduced": "NbCuO3F",
"formula_anonymous": "ABCD3",
"energy": -90.66949596,
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"updated_at": "2021-11-28T01:34:44.717000Z",
"spacegroup": 2
}
]
}