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{
"id": "mp-532695",
"created_at": "2022-09-04T14:47:00.480222Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n8.006001 -0.015876 4.437221\n5.519398 15.046782 8.871240\n-0.066093 -0.047275 9.316186\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.052114 0.156555 0.921728 Na\n0.341121 0.019726 0.440390 Na\n0.607134 0.193013 0.258194 Na\n0.394548 0.303855 0.748338 Na\n0.310446 0.526753 0.415343 Na\n0.053402 0.655789 0.918565 Na\n0.944387 0.346440 0.083245 Na\n0.690817 0.473396 0.581301 Na\n0.608725 0.696064 0.250049 Na\n0.393422 0.800725 0.757969 Na\n0.942599 0.849644 0.090773 Na\n0.729231 0.960571 0.637121 Na\n0.153597 0.322806 0.556066 Zr\n0.644583 0.077507 0.057714 Zr\n0.356758 0.423309 0.941967 Zr\n0.850986 0.177295 0.441569 Zr\n0.158399 0.821995 0.554579 Zr\n0.647808 0.576045 0.056018 Zr\n0.354455 0.923687 0.945063 Zr\n0.847595 0.677544 0.442912 Zr\n0.248617 0.235962 0.235446 Si\n0.471501 0.123866 0.738575 Si\n0.530207 0.375871 0.262503 Si\n0.249560 0.734763 0.237158 Si\n0.753405 0.264514 0.762972 Si\n0.472140 0.623754 0.736701 Si\n0.530713 0.876211 0.264352 Si\n0.754147 0.764557 0.762470 Si\n0.044130 0.478761 0.748860 P\n0.956815 0.020788 0.250338 P\n0.043200 0.979639 0.747181 P\n0.959005 0.521253 0.249236 P\n0.109164 0.002994 0.084436 O\n0.015330 0.055428 0.579514 O\n0.068425 0.217612 0.291113 O\n0.262241 0.316736 0.051040 O\n0.110103 0.502452 0.084237 O\n0.422805 0.144320 0.224366 O\n0.246076 0.263741 0.380642 O\n0.061900 0.389405 0.750678 O\n0.291222 0.211472 0.718996 O\n0.005560 0.554508 0.584574 O\n0.430812 0.034242 0.798050 O\n0.475107 0.377609 0.116756 O\n0.071001 0.714077 0.296727 O\n0.780398 0.029653 0.248512 O\n0.366041 0.371733 0.445331 O\n0.639847 0.126495 0.559275 O\n0.223113 0.469665 0.746779 O\n0.521849 0.123970 0.885623 O\n0.257909 0.816919 0.055182 O\n0.575004 0.464248 0.203420 O\n0.710098 0.287466 0.279626 O\n0.424919 0.644258 0.220169 O\n0.936760 0.110264 0.250260 O\n0.250463 0.761450 0.381966 O\n0.756749 0.236188 0.618311 O\n0.053001 0.892234 0.747749 O\n0.578644 0.355838 0.775981 O\n0.889948 0.000309 0.909659 O\n0.289776 0.711489 0.723036 O\n0.430072 0.535061 0.794257 O\n0.740999 0.183734 0.947358 O\n0.472623 0.878029 0.120527 O\n0.779726 0.530733 0.250834 O\n0.369865 0.869689 0.449803 O\n0.634481 0.629504 0.552734 O\n0.222939 0.965774 0.752104 O\n0.931397 0.285479 0.705339 O\n0.527825 0.622977 0.881128 O\n0.576268 0.964015 0.205820 O\n0.995696 0.445607 0.414369 O\n0.712550 0.788111 0.277275 O\n0.940982 0.610489 0.248156 O\n0.754588 0.737756 0.617364 O\n0.578400 0.854582 0.783010 O\n0.893102 0.497426 0.914122 O\n0.746233 0.682123 0.944566 O\n0.930308 0.787621 0.703473 O\n0.998123 0.944555 0.413160 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.119414151090245,
"density_atomic": 0.0708147344637829,
"volume": 1129.708394810331,
"volume_molar": 8.504078714126834,
"formula_full": "Na12 Zr8 Si8 P4 O48",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -638.70292736,
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"energy_uncorrected": -605.72692736,
"band_gap": 0.0001000000000006,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.559000Z",
"spacegroup": 1
},
{
"id": "mp-1302768",
"created_at": "2022-09-04T14:47:00.503828Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n-0.053696 3.361680 -4.735283\n-8.788845 -1.691092 -4.842455\n-2.898590 5.030049 -0.041533\nLi Cr Co O\n4 2 6 16\ndirect\n0.564107 0.318404 0.562704 Li\n0.064023 0.818107 0.052743 Li\n0.935967 0.181903 0.947257 Li\n0.435882 0.681607 0.437296 Li\n0.253729 0.249855 0.252704 Cr\n0.746324 0.750129 0.747286 Cr\n0.499994 0.500003 0.000000 Co\n0.999999 0.500000 0.000004 Co\n0.499997 0.999999 0.000000 Co\n0.999994 0.000000 0.500000 Co\n0.499998 0.999998 0.500006 Co\n0.999997 0.499998 0.499998 Co\n0.849608 0.390240 0.859121 O\n0.368009 0.896887 0.369319 O\n0.631979 0.103119 0.630686 O\n0.150380 0.609765 0.140883 O\n0.353863 0.388848 0.355854 O\n0.856698 0.884543 0.846986 O\n0.904244 0.391950 0.358432 O\n0.401562 0.892161 0.849985 O\n0.357716 0.388367 0.908072 O\n0.845615 0.885150 0.396700 O\n0.154386 0.114852 0.603301 O\n0.642277 0.611633 0.091934 O\n0.598453 0.107832 0.150011 O\n0.095767 0.608044 0.641563 O\n0.143297 0.115456 0.153013 O\n0.646134 0.611151 0.644142 O\n",
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"elements": [
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"density": 4.441006789749814,
"density_atomic": 0.10101120619741026,
"volume": 277.1969670897551,
"volume_molar": 5.9618541216414025,
"formula_full": "Li4 Cr2 Co6 O16",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -196.16438284,
"energy_per_atom": -7.005870815714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:49.152000Z",
"spacegroup": 12
},
{
"id": "mp-763268",
"created_at": "2022-09-04T14:47:00.521356Z",
"structure_string": "Mn6 O6 F6\n1.0\n4.802650 -0.000426 0.000001\n-0.001285 14.194438 -0.000001\n0.000001 0.000000 3.082330\nMn O F\n6 6 6\ndirect\n0.966682 0.999149 0.999999 Mn\n0.104670 0.331466 0.000005 Mn\n0.957643 0.666951 0.000001 Mn\n0.542473 0.167194 0.500004 Mn\n0.533462 0.498858 0.499997 Mn\n0.395356 0.831536 0.500000 Mn\n0.270113 0.267800 0.500005 O\n0.141225 0.935371 0.499997 O\n0.229870 0.767780 0.000002 O\n0.358448 0.435224 0.999996 O\n0.695365 0.565922 0.999994 O\n0.804421 0.066147 0.499996 O\n0.170066 0.605769 0.500003 F\n0.329869 0.106004 0.000002 F\n0.762213 0.234408 0.999999 F\n0.618675 0.893122 0.999999 F\n0.881448 0.393081 0.500000 F\n0.738001 0.734219 0.499999 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.264370328353153,
"density_atomic": 0.08566318846032116,
"volume": 210.12526294579297,
"volume_molar": 7.030021726064319,
"formula_full": "Mn6 O6 F6",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -138.14070494,
"energy_per_atom": -7.674483607777778,
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"updated_at": "2021-11-28T01:37:44.444000Z",
"spacegroup": 31
},
{
"id": "mp-1078283",
"created_at": "2022-09-04T14:47:00.526173Z",
"structure_string": "Ce2 Fe2 Se2 O3\n1.0\n-2.034067 2.034067 9.357810\n2.034067 -2.034067 9.357810\n2.034067 2.034067 -9.357810\nCe Fe Se O\n2 2 2 3\ndirect\n0.314154 0.314154 0.000000 Ce\n0.685846 0.685846 0.000000 Ce\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.899623 0.899623 0.000000 Se\n0.100377 0.100377 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 6.41016914747665,
"density_atomic": 0.05811360096455298,
"volume": 154.86908143051826,
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"formula_full": "Ce2 Fe2 Se2 O3",
"formula_reduced": "Ce2Fe2Se2O3",
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"updated_at": "2021-11-28T01:37:45.292000Z",
"spacegroup": 139
},
{
"id": "mp-1218756",
"created_at": "2022-09-04T14:47:00.528837Z",
"structure_string": "Sr2 La1 Mn2 O7\n1.0\n3.929014 0.000129 -0.000021\n0.000129 3.929015 0.000000\n1.964518 1.964572 10.061254\nSr La Mn O\n2 1 2 7\ndirect\n0.316677 0.316678 0.366643 Sr\n0.683329 0.683322 0.633356 Sr\n0.499997 0.499990 0.999999 La\n0.901910 0.901914 0.196186 Mn\n0.098091 0.098093 0.803809 Mn\n0.000001 0.999999 0.999998 O\n0.193736 0.193744 0.612486 O\n0.806263 0.806258 0.387516 O\n0.591652 0.091650 0.816644 O\n0.091652 0.591653 0.816646 O\n0.408344 0.908352 0.183360 O\n0.908349 0.408347 0.183357 O\n",
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],
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"density": 5.730705938249562,
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"volume_molar": 7.794521966265959,
"formula_full": "Sr2 La1 Mn2 O7",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 139
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{
"id": "mp-1023925",
"created_at": "2022-09-04T14:47:00.531538Z",
"structure_string": "W2 S4\n1.0\n1.595366 -2.763254 0.000000\n1.595366 2.763254 0.000000\n0.000000 0.000000 24.202402\nW S\n2 4\ndirect\n0.333333 0.666667 0.646705 W\n0.666667 0.333333 0.353295 W\n0.333333 0.666667 0.288301 S\n0.666667 0.333333 0.581710 S\n0.333333 0.666667 0.418290 S\n0.666667 0.333333 0.711699 S\n",
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"formula_full": "W2 S4",
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"updated_at": "2021-11-28T01:37:48.496000Z",
"spacegroup": 164
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{
"id": "mp-1226031",
"created_at": "2022-09-04T14:47:00.532060Z",
"structure_string": "Cr5 Ni1 As3\n1.0\n0.000000 0.000000 -3.648215\n-6.393224 0.064215 0.000000\n-3.252224 5.504587 0.000000\nCr Ni As\n5 1 3\ndirect\n0.500000 0.598292 0.401708 Cr\n0.500000 0.405358 0.008485 Cr\n0.500000 0.991515 0.594642 Cr\n0.000000 0.750360 0.002634 Cr\n0.000000 0.997366 0.249640 Cr\n0.000000 0.254793 0.745207 Ni\n0.000000 0.328747 0.340140 As\n0.000000 0.659860 0.671253 As\n0.500000 0.013609 0.986391 As\n",
"nsites": 9,
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"volume": 127.62629392246173,
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"formula_full": "Cr5 Ni1 As3",
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{
"id": "mp-1200365",
"created_at": "2022-09-04T14:47:00.492673Z",
"structure_string": "Cs4 Mo10 O32\n1.0\n2.857319 11.091019 0.000000\n-2.857319 11.091019 0.000000\n0.000000 7.895700 12.455856\nCs Mo O\n4 10 32\ndirect\n0.946116 0.616734 0.333432 Cs\n0.383266 0.053884 0.166568 Cs\n0.053884 0.383266 0.666568 Cs\n0.616734 0.946116 0.833432 Cs\n0.124617 0.875383 0.250000 Mo\n0.875383 0.124617 0.750000 Mo\n0.673459 0.112076 0.462205 Mo\n0.887924 0.326541 0.037795 Mo\n0.326541 0.887924 0.537795 Mo\n0.112076 0.673459 0.962205 Mo\n0.268708 0.610327 0.605086 Mo\n0.389673 0.731292 0.894914 Mo\n0.731292 0.389673 0.394914 Mo\n0.610327 0.268708 0.105086 Mo\n0.931006 0.874800 0.365867 O\n0.125200 0.068994 0.134133 O\n0.068994 0.125200 0.634133 O\n0.874800 0.931006 0.865867 O\n0.030365 0.826262 0.536653 O\n0.173738 0.969635 0.963347 O\n0.969635 0.173738 0.463347 O\n0.826262 0.030365 0.036653 O\n0.173825 0.807593 0.658569 O\n0.192407 0.826175 0.841431 O\n0.826175 0.192407 0.341431 O\n0.807593 0.173825 0.158569 O\n0.415089 0.316793 0.416792 O\n0.683207 0.584911 0.083208 O\n0.584911 0.683207 0.583208 O\n0.316793 0.415089 0.916792 O\n0.544799 0.344921 0.516466 O\n0.655079 0.455201 0.983534 O\n0.455201 0.655079 0.483534 O\n0.344921 0.544799 0.016466 O\n0.658886 0.283043 0.687335 O\n0.716957 0.341114 0.812665 O\n0.341114 0.716957 0.312665 O\n0.283043 0.658886 0.187335 O\n0.663680 0.962895 0.583512 O\n0.037105 0.336320 0.916488 O\n0.336320 0.037105 0.416488 O\n0.962895 0.663680 0.083512 O\n0.225972 0.480312 0.715930 O\n0.519688 0.774028 0.784070 O\n0.774028 0.519688 0.284070 O\n0.480312 0.225972 0.215930 O\n",
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"volume": 789.466585084692,
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"formula_full": "Cs4 Mo10 O32",
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"spacegroup": 15
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{
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