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{
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{
"id": "mp-753721",
"created_at": "2022-09-04T14:40:57.705412Z",
"structure_string": "Gd2 O2 F2\n1.0\n6.571965 -1.942778 0.000000\n6.571965 1.942778 0.000000\n5.997649 0.000000 3.315617\nGd O F\n2 2 2\ndirect\n0.259101 0.259101 0.259101 Gd\n0.740899 0.740899 0.740899 Gd\n0.377860 0.377860 0.377860 O\n0.622140 0.622140 0.622140 O\n0.129649 0.129649 0.129649 F\n0.870351 0.870351 0.870351 F\n",
"nsites": 6,
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"elements": [
"Gd",
"O",
"F"
],
"chemical_system": "F-Gd-O",
"density": 7.54097857439577,
"density_atomic": 0.07086609111200885,
"volume": 84.66672714481425,
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"formula_full": "Gd2 O2 F2",
"formula_reduced": "GdOF",
"formula_anonymous": "ABC",
"energy": -67.04372599,
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"updated_at": "2021-11-28T01:35:08.844000Z",
"spacegroup": 166
},
{
"id": "mp-753722",
"created_at": "2022-09-04T14:42:44.619333Z",
"structure_string": "Li1 Cu1 S2\n1.0\n1.710553 3.866076 0.000000\n-1.710553 3.866076 0.000000\n0.000000 2.801074 5.372651\nLi Cu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.873162 0.873162 0.265665 S\n0.126838 0.126838 0.734335 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 3.14574458133786,
"density_atomic": 0.05629041404984674,
"volume": 71.06005645042667,
"volume_molar": 10.698341558950384,
"formula_full": "Li1 Cu1 S2",
"formula_reduced": "LiCuS2",
"formula_anonymous": "ABC2",
"energy": -17.37077193,
"energy_per_atom": -4.3426929825,
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"energy_uncorrected": -16.36477193,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.558000Z",
"spacegroup": 12
},
{
"id": "mp-753723",
"created_at": "2022-09-04T14:46:22.316270Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n-2.372013 7.033385 0.045470\n5.723851 -0.025130 0.187548\n1.556452 -2.828203 -6.249564\nLi Mn O F\n4 4 2 12\ndirect\n0.787921 0.310416 0.394027 Li\n0.919295 0.789724 0.130181 Li\n0.080705 0.210275 0.869820 Li\n0.212079 0.689583 0.605974 Li\n0.591632 0.222225 0.861973 Mn\n0.278073 0.341287 0.416670 Mn\n0.721927 0.658719 0.583328 Mn\n0.408367 0.777776 0.138022 Mn\n0.500582 0.501182 0.319345 O\n0.499417 0.498819 0.680655 O\n0.386908 0.026962 0.619184 F\n0.755753 0.419393 0.101521 F\n0.093838 0.159145 0.170579 F\n0.808220 0.315470 0.717826 F\n0.338648 0.071097 0.975530 F\n0.079164 0.289427 0.537946 F\n0.920837 0.710571 0.462056 F\n0.661352 0.928903 0.024470 F\n0.191781 0.684529 0.282175 F\n0.906162 0.840853 0.829422 F\n0.244247 0.580606 0.898478 F\n0.613092 0.973037 0.380817 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3536507970944336,
"density_atomic": 0.0875505652586676,
"volume": 251.28335762311914,
"volume_molar": 6.87847159205383,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -138.98766723,
"energy_per_atom": -6.3176212377272725,
"energy_above_hull": null,
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"energy_uncorrected": -125.39766723,
"band_gap": 1.3015,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.962000Z",
"spacegroup": 2
},
{
"id": "mp-753724",
"created_at": "2022-09-04T14:39:37.349151Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.103266 -0.025348 0.044230\n-2.520434 1.511710 4.639976\n2.626669 -7.418278 4.655127\nLi Ni O F\n3 5 1 11\ndirect\n0.019500 0.533038 0.500516 Li\n0.503676 0.265197 0.258584 Li\n0.528006 0.793253 0.767420 Li\n0.308844 0.747767 0.149085 Ni\n0.982785 0.991827 0.996697 Ni\n0.313333 0.276364 0.647710 Ni\n0.810013 0.014388 0.407154 Ni\n0.778270 0.510487 0.903497 Ni\n0.602673 0.755691 0.957168 O\n0.087547 0.842356 0.348834 F\n0.203970 0.399388 0.299165 F\n0.215757 0.916753 0.789437 F\n0.387151 0.147925 0.043448 F\n0.409583 0.657831 0.539012 F\n0.081453 0.350090 0.851830 F\n0.903855 0.589250 0.104704 F\n0.585475 0.241704 0.452232 F\n0.710410 0.003984 0.206795 F\n0.704372 0.492243 0.698947 F\n0.913090 0.094866 0.602642 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.23164894509359,
"density_atomic": 0.09451109418171111,
"volume": 211.61536826086405,
"volume_molar": 6.371887673230799,
"formula_full": "Li3 Ni5 O1 F11",
"formula_reduced": "Li3Ni5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -108.79510754,
"energy_per_atom": -5.439755377,
"energy_above_hull": null,
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"energy_uncorrected": -90.32110754,
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"updated_at": "2021-11-28T01:34:23.991000Z",
"spacegroup": 1
},
{
"id": "mp-753725",
"created_at": "2022-09-04T14:44:00.490186Z",
"structure_string": "Li12 Mn8 P16 O56\n1.0\n9.892245 0.000000 0.000000\n0.000000 9.847001 0.000000\n0.000000 2.523232 11.104649\nLi Mn P O\n12 8 16 56\ndirect\n0.961506 0.882605 0.451799 Li\n0.353254 0.913602 0.027902 Li\n0.658230 0.847825 0.043219 Li\n0.862388 0.587492 0.972179 Li\n0.178033 0.661703 0.462892 Li\n0.474149 0.612869 0.552333 Li\n0.038494 0.382605 0.451799 Li\n0.646746 0.413602 0.027902 Li\n0.341770 0.347825 0.043219 Li\n0.137612 0.087492 0.972179 Li\n0.821967 0.161703 0.462892 Li\n0.525851 0.112869 0.552333 Li\n0.170250 0.792393 0.681899 Mn\n0.462859 0.742650 0.824439 Mn\n0.968475 0.760304 0.170042 Mn\n0.678111 0.704452 0.333355 Mn\n0.829750 0.292393 0.681899 Mn\n0.537141 0.242650 0.824439 Mn\n0.031525 0.260304 0.170042 Mn\n0.321889 0.204452 0.333355 Mn\n0.698343 0.976771 0.754481 P\n0.955790 0.883210 0.887177 P\n0.180369 0.942203 0.244179 P\n0.400601 0.876420 0.423442 P\n0.899498 0.618852 0.574908 P\n0.680673 0.560095 0.759006 P\n0.301657 0.476771 0.754481 P\n0.459201 0.619793 0.109360 P\n0.044210 0.383210 0.887177 P\n0.201328 0.526648 0.240790 P\n0.819631 0.442203 0.244179 P\n0.599399 0.376420 0.423442 P\n0.100502 0.118852 0.574908 P\n0.319327 0.060095 0.759006 P\n0.540799 0.119793 0.109360 P\n0.798672 0.026648 0.240790 P\n0.663244 0.981678 0.626074 O\n0.090652 0.965371 0.565535 O\n0.336190 0.913626 0.732021 O\n0.604496 0.887429 0.851496 O\n0.845195 0.909923 0.777230 O\n0.072366 0.816072 0.833922 O\n0.885459 0.779333 0.994982 O\n0.523972 0.980301 0.077309 O\n0.326130 0.884252 0.295331 O\n0.182363 0.937115 0.112540 O\n0.784218 0.874406 0.218045 O\n0.536881 0.809534 0.411398 O\n0.073206 0.839028 0.312039 O\n0.314186 0.779829 0.519185 O\n0.825753 0.714855 0.472018 O\n0.565346 0.657676 0.699680 O\n0.041186 0.679853 0.586818 O\n0.293248 0.628320 0.782769 O\n0.821740 0.621547 0.698660 O\n0.691545 0.562899 0.890623 O\n0.018226 0.518886 0.920130 O\n0.404042 0.730201 0.000147 O\n0.582507 0.679121 0.161945 O\n0.346726 0.601125 0.216505 O\n0.836391 0.589459 0.269805 O\n0.101318 0.606471 0.148976 O\n0.336756 0.481678 0.626074 O\n0.591383 0.527707 0.439061 O\n0.909348 0.465371 0.565535 O\n0.167025 0.525183 0.370280 O\n0.395504 0.387429 0.851496 O\n0.663810 0.413626 0.732021 O\n0.154805 0.409923 0.777230 O\n0.927634 0.316072 0.833922 O\n0.114541 0.279333 0.994982 O\n0.476028 0.480301 0.077309 O\n0.817637 0.437115 0.112540 O\n0.673870 0.384252 0.295331 O\n0.215782 0.374406 0.218045 O\n0.463119 0.309534 0.411398 O\n0.926794 0.339028 0.312039 O\n0.685814 0.279829 0.519185 O\n0.174247 0.214855 0.472018 O\n0.434654 0.157676 0.699680 O\n0.958814 0.179853 0.586818 O\n0.706752 0.128320 0.782769 O\n0.308455 0.062899 0.890623 O\n0.178260 0.121547 0.698660 O\n0.981774 0.018886 0.920130 O\n0.595958 0.230201 0.000147 O\n0.417493 0.179121 0.161945 O\n0.653274 0.101125 0.216505 O\n0.898682 0.106471 0.148976 O\n0.163609 0.089459 0.269805 O\n0.408617 0.027707 0.439061 O\n0.832975 0.025183 0.370280 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9387670339474914,
"density_atomic": 0.08505192462381628,
"volume": 1081.692159312267,
"volume_molar": 7.0805461330074095,
"formula_full": "Li12 Mn8 P16 O56",
"formula_reduced": "Li3Mn2(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -680.48799985,
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"updated_at": "2021-11-28T01:36:10.636000Z",
"spacegroup": 7
},
{
"id": "mp-753726",
"created_at": "2022-09-04T14:39:36.204795Z",
"structure_string": "Tb2 Ce2 O8\n1.0\n-2.798544 2.798544 5.226963\n2.798544 -2.798544 5.226963\n2.798544 2.798544 -5.226963\nTb Ce O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.875000 0.871422 0.496422 O\n0.375000 0.378578 0.503578 O\n0.621422 0.125000 0.996422 O\n0.128578 0.625000 0.003578 O\n0.621422 0.625000 0.496422 O\n0.128578 0.125000 0.503578 O\n0.375000 0.871422 0.996422 O\n0.875000 0.378578 0.003578 O\n",
"nsites": 12,
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"elements": [
"Tb",
"Ce",
"O"
],
"chemical_system": "Ce-O-Tb",
"density": 7.363064746540276,
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"volume": 163.74712974124094,
"volume_molar": 8.217568869564461,
"formula_full": "Tb2 Ce2 O8",
"formula_reduced": "TbCeO4",
"formula_anonymous": "ABC4",
"energy": -103.30619538,
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"updated_at": "2021-11-28T01:34:37.260000Z",
"spacegroup": 141
},
{
"id": "mp-753727",
"created_at": "2022-09-04T14:39:07.060802Z",
"structure_string": "Y6 I14 O2\n1.0\n4.192693 -7.261958 0.000000\n4.192693 7.261958 0.000000\n0.000000 0.000000 14.890434\nY I O\n6 14 2\ndirect\n0.147008 0.852992 0.758793 Y\n0.147008 0.294017 0.758793 Y\n0.294017 0.147008 0.258793 Y\n0.705983 0.852992 0.758793 Y\n0.852992 0.705983 0.258793 Y\n0.852992 0.147008 0.258793 Y\n0.170490 0.829510 0.127658 I\n0.000903 0.500452 0.373544 I\n0.333333 0.666667 0.641277 I\n0.170490 0.340980 0.127658 I\n0.499548 0.999097 0.373544 I\n0.499548 0.500452 0.373544 I\n0.659020 0.829510 0.127658 I\n0.340980 0.170490 0.627658 I\n0.500452 0.499548 0.873544 I\n0.500452 0.000903 0.873544 I\n0.666667 0.333333 0.141277 I\n0.829510 0.659020 0.627658 I\n0.999097 0.499548 0.873544 I\n0.829510 0.170490 0.627658 I\n0.000000 0.000000 0.296204 O\n0.000000 0.000000 0.796204 O\n",
"nsites": 22,
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"elements": [
"Y",
"I",
"O"
],
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"density": 4.289135149831649,
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"volume": 906.7428670180739,
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"formula_full": "Y6 I14 O2",
"formula_reduced": "Y3I7O",
"formula_anonymous": "AB3C7",
"energy": -114.48155815,
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"updated_at": "2021-11-28T01:34:41.985000Z",
"spacegroup": 186
},
{
"id": "mp-753728",
"created_at": "2022-09-04T14:47:14.919371Z",
"structure_string": "Li4 Cr6 Sn2 O16\n1.0\n2.977862 -5.157808 0.000000\n2.977862 5.157808 0.000000\n0.000000 0.000000 9.689895\nLi Cr Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.891668 Li\n0.000000 0.000000 0.993727 Li\n0.000000 0.000000 0.493727 Li\n0.666667 0.333333 0.391668 Li\n0.170798 0.829202 0.216353 Cr\n0.170798 0.341596 0.216353 Cr\n0.658404 0.829202 0.216353 Cr\n0.341596 0.170798 0.716353 Cr\n0.829202 0.658404 0.716353 Cr\n0.829202 0.170798 0.716353 Cr\n0.333333 0.666667 0.494159 Sn\n0.666667 0.333333 0.994159 Sn\n0.159690 0.840310 0.600752 O\n0.033970 0.516985 0.337898 O\n0.333333 0.666667 0.107272 O\n0.000000 0.000000 0.302563 O\n0.000000 0.000000 0.802563 O\n0.159690 0.319380 0.600752 O\n0.483015 0.966030 0.337898 O\n0.483015 0.516985 0.337898 O\n0.319380 0.159690 0.100752 O\n0.680620 0.840310 0.600752 O\n0.516985 0.483015 0.837898 O\n0.516985 0.033970 0.837898 O\n0.666667 0.333333 0.607272 O\n0.840310 0.680620 0.100752 O\n0.966030 0.483015 0.837898 O\n0.840310 0.159690 0.100752 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Sn",
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],
"chemical_system": "Cr-Li-O-Sn",
"density": 4.647870417317239,
"density_atomic": 0.09406741840505743,
"volume": 297.6588544125987,
"volume_molar": 6.401941141903631,
"formula_full": "Li4 Cr6 Sn2 O16",
"formula_reduced": "Li2Cr3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -216.18588654,
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"updated_at": "2021-11-28T01:37:56.339000Z",
"spacegroup": 186
},
{
"id": "mp-753729",
"created_at": "2022-09-04T14:42:01.683770Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.338519 0.034382 -0.131756\n-1.849747 7.145131 -0.033326\n-0.840867 -2.094574 4.771573\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.582747 0.144965 0.211404 Li\n0.992305 0.996233 0.999498 Mn\n0.002602 0.504559 0.001383 V\n0.350171 0.231879 0.678370 P\n0.649584 0.772666 0.330002 P\n0.050134 0.342866 0.350720 H\n0.989345 0.667842 0.655940 H\n0.034069 0.721125 0.864700 O\n0.171903 0.373674 0.707261 O\n0.350215 0.634701 0.264767 O\n0.257595 0.077094 0.362504 O\n0.336293 0.130605 0.883305 O\n0.661639 0.889656 0.143091 O\n0.744776 0.924368 0.642753 O\n0.650716 0.355947 0.723293 O\n0.827368 0.630334 0.286092 O\n0.946704 0.276958 0.145966 O\n",
"nsites": 17,
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"elements": [
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"Mn",
"V",
"P",
"H",
"O"
],
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"density": 3.0958667960037323,
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"volume": 180.63856681618296,
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"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -126.905131,
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"updated_at": "2021-11-28T01:35:31.261000Z",
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},
{
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"structure_string": "Ba4 Ca2 I12\n1.0\n7.898283 0.000000 0.000000\n0.000000 7.898283 0.000000\n0.000000 0.000000 15.327723\nBa Ca I\n4 2 12\ndirect\n0.000000 0.000000 0.334321 Ba\n0.000000 0.000000 0.665679 Ba\n0.500000 0.500000 0.165679 Ba\n0.500000 0.500000 0.834321 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.188712 0.811288 0.154556 I\n0.188712 0.811288 0.845444 I\n0.213276 0.786724 0.500000 I\n0.286724 0.286724 0.000000 I\n0.311288 0.311288 0.345444 I\n0.311288 0.311288 0.654556 I\n0.688712 0.688712 0.345444 I\n0.688712 0.688712 0.654556 I\n0.713276 0.713276 0.000000 I\n0.786724 0.213276 0.500000 I\n0.811288 0.188712 0.154556 I\n0.811288 0.188712 0.845444 I\n",
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"formula_full": "Ba4 Ca2 I12",
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{
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"created_at": "2022-09-04T14:40:27.999553Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n0.074044 -5.452973 -4.949281\n-0.066275 5.346127 -5.070654\n6.324425 0.030617 -4.989511\nLi Co Si O\n8 4 4 16\ndirect\n0.332848 0.161032 0.000918 Li\n0.832842 0.661043 0.000921 Li\n0.657206 0.838054 0.500735 Li\n0.157200 0.338060 0.500736 Li\n0.447745 0.796330 0.252394 Li\n0.947734 0.296329 0.252399 Li\n0.291436 0.952309 0.752432 Li\n0.791444 0.452319 0.752425 Li\n0.076112 0.910765 0.507480 Co\n0.906036 0.080510 0.007242 Co\n0.576105 0.410755 0.507485 Co\n0.406031 0.580505 0.007242 Co\n0.529528 0.207109 0.252587 Si\n0.029504 0.707106 0.252591 Si\n0.202448 0.533786 0.752843 Si\n0.702442 0.033784 0.752846 Si\n0.119839 0.940098 0.036494 O\n0.619857 0.440113 0.036525 O\n0.435675 0.624400 0.536930 O\n0.935674 0.124396 0.536914 O\n0.228078 0.615497 0.251826 O\n0.728093 0.115488 0.251841 O\n0.110715 0.732198 0.752280 O\n0.610730 0.232202 0.752266 O\n0.360343 0.045209 0.253461 O\n0.860329 0.545225 0.253453 O\n0.040593 0.364935 0.753381 O\n0.540604 0.864932 0.753369 O\n0.903005 0.723837 0.469010 O\n0.403005 0.223852 0.468997 O\n0.219008 0.406874 0.969390 O\n0.718972 0.906899 0.969408 O\n",
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"formula_full": "Li8 Co4 Si4 O16",
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"updated_at": "2021-11-28T01:35:04.693000Z",
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},
{
"id": "mp-753733",
"created_at": "2022-09-04T14:40:24.689322Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n4.889858 0.000000 0.000000\n0.000000 5.626952 0.000000\n0.000000 0.000000 8.563318\nLi Mn O F\n8 4 8 4\ndirect\n0.701943 0.127504 0.422893 Li\n0.701943 0.127504 0.077107 Li\n0.201943 0.372496 0.577107 Li\n0.201943 0.372496 0.922893 Li\n0.798057 0.627504 0.077107 Li\n0.798057 0.627504 0.422893 Li\n0.298057 0.872496 0.577107 Li\n0.298057 0.872496 0.922893 Li\n0.745839 0.126385 0.750000 Mn\n0.245839 0.373615 0.250000 Mn\n0.754161 0.626385 0.750000 Mn\n0.254161 0.873615 0.250000 Mn\n0.277124 0.124329 0.096192 O\n0.277124 0.124329 0.403808 O\n0.777124 0.375671 0.903808 O\n0.777124 0.375671 0.596192 O\n0.222876 0.624329 0.096192 O\n0.222876 0.624329 0.403808 O\n0.722876 0.875671 0.596192 O\n0.722876 0.875671 0.903808 O\n0.262616 0.134112 0.750000 F\n0.762616 0.365888 0.250000 F\n0.237384 0.634112 0.750000 F\n0.737384 0.865888 0.250000 F\n",
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"volume": 235.61966268167183,
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"updated_at": "2021-11-28T01:34:56.985000Z",
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]
}