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{
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"results": [
{
"id": "mp-1174393",
"created_at": "2022-09-04T14:41:11.010723Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.185928 0.000000 0.000000\n-1.940510 5.566790 0.000000\n-0.655373 -0.520467 8.547051\nLi Mn Co O\n8 2 4 14\ndirect\n0.422995 0.852868 0.358612 Li\n0.285436 0.571520 0.071200 Li\n0.858536 0.715748 0.214838 Li\n0.714564 0.428480 0.928800 Li\n0.141464 0.284252 0.785162 Li\n0.577005 0.147132 0.641388 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.571564 0.644268 0.643961 Mn\n0.428436 0.355732 0.356039 Mn\n0.285336 0.069961 0.070853 Co\n0.142605 0.785341 0.785565 Co\n0.857395 0.214659 0.214435 Co\n0.714664 0.930039 0.929147 Co\n0.686117 0.666236 0.433740 O\n0.550178 0.378761 0.146990 O\n0.151207 0.501479 0.287329 O\n0.978682 0.231959 0.006310 O\n0.406599 0.088845 0.865216 O\n0.837521 0.954953 0.719417 O\n0.301897 0.803601 0.590756 O\n0.162479 0.045047 0.280583 O\n0.021318 0.768041 0.993690 O\n0.593401 0.911155 0.134784 O\n0.449822 0.621239 0.853010 O\n0.848793 0.498521 0.712671 O\n0.313883 0.333764 0.566260 O\n0.698103 0.196399 0.409244 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1112144",
"created_at": "2022-09-04T14:41:11.016581Z",
"structure_string": "Cs2 Na1 Pr1 I6\n1.0\n0.000000 6.292482 6.292482\n6.292482 0.000000 6.292482\n6.292482 6.292482 0.000000\nCs Na Pr I\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 Pr\n0.751351 0.248649 0.248649 I\n0.248649 0.248649 0.751351 I\n0.248649 0.751351 0.751351 I\n0.248649 0.751351 0.248649 I\n0.751351 0.248649 0.751351 I\n0.751351 0.751351 0.248649 I\n",
"nsites": 10,
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"density": 3.9693024690124297,
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"volume": 498.30579909840753,
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"formula_full": "Cs2 Na1 Pr1 I6",
"formula_reduced": "Cs2NaPrI6",
"formula_anonymous": "ABC2D6",
"energy": -33.91014859,
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"updated_at": "2021-11-28T01:35:16.094000Z",
"spacegroup": 225
},
{
"id": "mp-643658",
"created_at": "2022-09-04T14:41:11.017548Z",
"structure_string": "Na3 Mg1 P2 H1 O8\n1.0\n5.224445 0.000000 0.000000\n-2.448807 4.683330 0.000000\n-0.209587 -0.167641 6.890019\nNa Mg P H O\n3 1 2 1 8\ndirect\n0.663803 0.300030 0.791349 Na\n0.336197 0.699970 0.208651 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mg\n0.661138 0.353350 0.244138 P\n0.338862 0.646650 0.755862 P\n0.000000 0.500000 0.500000 H\n0.787198 0.214974 0.104934 O\n0.212802 0.785026 0.895066 O\n0.787355 0.678246 0.208569 O\n0.212645 0.321754 0.791431 O\n0.755152 0.318904 0.459321 O\n0.244848 0.681096 0.540679 O\n0.672648 0.796120 0.774089 O\n0.327352 0.203880 0.225911 O\n",
"nsites": 15,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.799600021139154,
"density_atomic": 0.08897662279116761,
"volume": 168.58360690094653,
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"formula_full": "Na3 Mg1 P2 H1 O8",
"formula_reduced": "Na3MgP2HO8",
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"updated_at": "2021-11-28T01:35:16.883000Z",
"spacegroup": 2
},
{
"id": "mp-1027849",
"created_at": "2022-09-04T14:41:11.018388Z",
"structure_string": "Mg14 Co1 Cu1\n1.0\n6.201557 -0.000000 -0.000000\n-3.100779 5.370705 -0.000000\n0.000000 -0.000000 9.650470\nMg Co Cu\n14 1 1\ndirect\n0.166695 0.833347 0.125000 Mg\n0.166580 0.833289 0.625000 Mg\n0.666653 0.333305 0.125000 Mg\n0.666711 0.333420 0.625000 Mg\n0.666653 0.833347 0.125000 Mg\n0.666711 0.833289 0.625000 Mg\n0.324690 0.175310 0.378047 Mg\n0.324690 0.175310 0.871953 Mg\n0.324690 0.649381 0.378047 Mg\n0.324690 0.649381 0.871953 Mg\n0.850619 0.175310 0.378047 Mg\n0.850619 0.175310 0.871953 Mg\n0.833333 0.666667 0.373773 Mg\n0.833333 0.666667 0.876227 Mg\n0.166667 0.333333 0.625000 Co\n0.166667 0.333333 0.125000 Cu\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.390640465441434,
"density_atomic": 0.04977823339285273,
"volume": 321.42562942575853,
"volume_molar": 12.097939901709475,
"formula_full": "Mg14 Co1 Cu1",
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"updated_at": "2021-11-28T01:35:22.697000Z",
"spacegroup": 187
},
{
"id": "mp-777942",
"created_at": "2022-09-04T14:41:11.027247Z",
"structure_string": "Ba28 Na16 Ca2 N12\n1.0\n5.735691 -9.934509 0.000000\n5.735691 9.934509 0.000000\n0.000000 0.000000 21.676370\nBa Na Ca N\n28 16 2 12\ndirect\n0.254612 0.964208 0.950176 Ba\n0.254612 0.964208 0.549824 Ba\n0.329318 0.952322 0.361604 Ba\n0.329318 0.952322 0.138396 Ba\n0.047678 0.376996 0.138396 Ba\n0.047678 0.376996 0.361604 Ba\n0.035792 0.290404 0.549824 Ba\n0.035792 0.290404 0.950176 Ba\n0.000000 0.000000 0.151516 Ba\n0.000000 0.000000 0.348484 Ba\n0.000000 0.000000 0.651516 Ba\n0.000000 0.000000 0.848484 Ba\n0.290404 0.254612 0.049824 Ba\n0.290404 0.254612 0.450176 Ba\n0.376996 0.329318 0.861604 Ba\n0.376996 0.329318 0.638396 Ba\n0.623004 0.670682 0.361604 Ba\n0.623004 0.670682 0.138396 Ba\n0.709596 0.745388 0.549824 Ba\n0.709596 0.745388 0.950176 Ba\n0.964208 0.709596 0.049824 Ba\n0.964208 0.709596 0.450176 Ba\n0.952322 0.623004 0.861604 Ba\n0.952322 0.623004 0.638396 Ba\n0.670682 0.047678 0.861604 Ba\n0.670682 0.047678 0.638396 Ba\n0.745388 0.035792 0.049824 Ba\n0.745388 0.035792 0.450176 Ba\n0.314166 0.961009 0.750000 Na\n0.038991 0.353157 0.750000 Na\n0.333333 0.666667 0.009115 Na\n0.333333 0.666667 0.250000 Na\n0.333333 0.666667 0.490885 Na\n0.333333 0.666667 0.664626 Na\n0.333333 0.666667 0.835374 Na\n0.353157 0.314166 0.250000 Na\n0.646843 0.685834 0.750000 Na\n0.666667 0.333333 0.335374 Na\n0.666667 0.333333 0.509115 Na\n0.666667 0.333333 0.750000 Na\n0.666667 0.333333 0.990885 Na\n0.666667 0.333333 0.164626 Na\n0.961009 0.646843 0.250000 Na\n0.685834 0.038991 0.250000 Na\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.168321 0.974596 0.068312 N\n0.168321 0.974596 0.431688 N\n0.025404 0.193725 0.068312 N\n0.025404 0.193725 0.431688 N\n0.193725 0.168321 0.568312 N\n0.193725 0.168321 0.931688 N\n0.806275 0.831679 0.068312 N\n0.806275 0.831679 0.431688 N\n0.974596 0.806275 0.931688 N\n0.974596 0.806275 0.568312 N\n0.831679 0.025404 0.568312 N\n0.831679 0.025404 0.931688 N\n",
"nsites": 58,
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"elements": [
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"Ca",
"N"
],
"chemical_system": "Ba-Ca-N-Na",
"density": 2.9988509481922656,
"density_atomic": 0.02347898337986595,
"volume": 2470.294350552547,
"volume_molar": 25.649069478724517,
"formula_full": "Ba28 Na16 Ca2 N12",
"formula_reduced": "Ba14Na8CaN6",
"formula_anonymous": "AB6C8D14",
"energy": -201.23226263,
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"updated_at": "2021-11-28T01:35:14.057000Z",
"spacegroup": 176
},
{
"id": "mp-1215443",
"created_at": "2022-09-04T14:41:11.054319Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n6.435383 -1.938914 0.000000\n6.435383 1.938914 0.000000\n5.851209 0.000000 3.307099\nZn Ga P S\n1 1 1 1\ndirect\n0.001501 0.001501 0.001501 Zn\n0.498869 0.498869 0.498869 Ga\n0.125933 0.125933 0.125933 P\n0.623697 0.623697 0.623697 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.9872965754916327,
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"volume_molar": 12.425133055664539,
"formula_full": "Zn1 Ga1 P1 S1",
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{
"id": "mp-1195915",
"created_at": "2022-09-04T14:41:10.545587Z",
"structure_string": "Eu8 Ti4 O20\n1.0\n3.800692 0.000000 0.000000\n0.000000 10.703095 0.000000\n0.000000 0.000000 11.494746\nEu Ti O\n8 4 20\ndirect\n0.250000 0.636089 0.560539 Eu\n0.250000 0.136089 0.939461 Eu\n0.750000 0.363911 0.439461 Eu\n0.750000 0.863911 0.060539 Eu\n0.750000 0.892024 0.719844 Eu\n0.750000 0.392024 0.780156 Eu\n0.250000 0.107976 0.280156 Eu\n0.250000 0.607976 0.219844 Eu\n0.250000 0.680340 0.876934 Ti\n0.250000 0.180340 0.623066 Ti\n0.750000 0.319660 0.123066 Ti\n0.750000 0.819660 0.376934 Ti\n0.750000 0.506776 0.602925 O\n0.750000 0.006776 0.897075 O\n0.250000 0.493224 0.397075 O\n0.250000 0.993224 0.102925 O\n0.750000 0.773363 0.540145 O\n0.750000 0.273363 0.959855 O\n0.250000 0.226637 0.459855 O\n0.250000 0.726637 0.040145 O\n0.750000 0.732349 0.882376 O\n0.750000 0.232349 0.617624 O\n0.250000 0.267651 0.117624 O\n0.250000 0.767651 0.382376 O\n0.250000 0.763457 0.730939 O\n0.250000 0.263457 0.769061 O\n0.750000 0.236543 0.269061 O\n0.750000 0.736543 0.230939 O\n0.250000 0.518806 0.841375 O\n0.250000 0.018806 0.658625 O\n0.750000 0.481194 0.158625 O\n0.750000 0.981194 0.341375 O\n",
"nsites": 32,
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"formula_full": "Eu8 Ti4 O20",
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"energy": -320.53471966,
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"spacegroup": 62
},
{
"id": "mp-1174519",
"created_at": "2022-09-04T14:41:10.548427Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.875389 5.129162 0.000000\n-2.875389 5.129162 0.000000\n0.000000 1.872414 4.814339\nLi Mn O\n5 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.747228 0.747228 0.507404 Li\n0.252772 0.252772 0.492596 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.252942 0.747058 0.500000 Mn\n0.747058 0.252942 0.500000 Mn\n0.347410 0.866776 0.742309 O\n0.866776 0.347410 0.742309 O\n0.615438 0.615438 0.281343 O\n0.119140 0.119140 0.277112 O\n0.652590 0.133224 0.257691 O\n0.133224 0.652590 0.257691 O\n0.880860 0.880860 0.722888 O\n0.384562 0.384562 0.718657 O\n",
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"elements": [
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],
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"density": 3.829743823610138,
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"volume": 142.00697832220928,
"volume_molar": 5.344912577241331,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.83354019,
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"spacegroup": 12
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{
"id": "mp-1222861",
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"structure_string": "Li5 Co4 Ni1 O10\n1.0\n2.998992 0.000000 0.000000\n-1.499496 0.913822 4.859466\n-1.499496 -12.463512 -0.217337\nLi Co Ni O\n5 4 1 10\ndirect\n0.400309 0.499452 0.301166 Li\n0.000000 0.500000 0.500000 Li\n0.599691 0.500548 0.698834 Li\n0.199297 0.500123 0.898471 Li\n0.800703 0.499877 0.101529 Li\n0.601387 0.005474 0.197300 Co\n0.200822 0.002175 0.399468 Co\n0.799178 0.997825 0.600532 Co\n0.398613 0.994526 0.802700 Co\n0.000000 0.000000 0.000000 Ni\n0.196716 0.238215 0.155218 O\n0.788682 0.230117 0.347247 O\n0.386537 0.229134 0.543940 O\n0.983180 0.223830 0.742530 O\n0.584164 0.228131 0.940197 O\n0.613463 0.770866 0.456060 O\n0.211318 0.769883 0.652753 O\n0.803284 0.761785 0.844782 O\n0.415836 0.771869 0.059803 O\n0.016820 0.776170 0.257470 O\n",
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{
"id": "mp-1103115",
"created_at": "2022-09-04T14:41:10.560267Z",
"structure_string": "Pr4 Ni4 Ge4\n1.0\n4.349998 0.000000 0.000000\n0.000000 7.279351 0.000000\n0.000000 0.000000 7.452927\nPr Ni Ge\n4 4 4\ndirect\n0.250000 0.987305 0.305843 Pr\n0.250000 0.487305 0.194157 Pr\n0.750000 0.012695 0.694157 Pr\n0.750000 0.512695 0.805843 Pr\n0.250000 0.149250 0.927271 Ni\n0.250000 0.649250 0.572729 Ni\n0.750000 0.850750 0.072729 Ni\n0.750000 0.350750 0.427271 Ni\n0.250000 0.301268 0.596722 Ge\n0.250000 0.801268 0.903278 Ge\n0.750000 0.698732 0.403278 Ge\n0.750000 0.198732 0.096722 Ge\n",
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"elements": [
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"volume": 235.99814300019673,
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"formula_full": "Pr4 Ni4 Ge4",
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"formula_anonymous": "ABC",
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{
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"structure_string": "Sr8 Li2 B22 H2 O43\n1.0\n6.542748 0.000000 0.000000\n-0.054548 8.569979 0.000000\n-1.040207 -2.833973 14.725241\nSr Li B H O\n8 2 22 2 43\ndirect\n0.880728 0.924493 0.779289 Sr\n0.119272 0.075507 0.220711 Sr\n0.486136 0.613187 0.894177 Sr\n0.513864 0.386813 0.105823 Sr\n0.958987 0.395987 0.733567 Sr\n0.041013 0.604013 0.266433 Sr\n0.356922 0.026141 0.619012 Sr\n0.643078 0.973859 0.380988 Sr\n0.350626 0.685712 0.474376 Li\n0.649374 0.314288 0.525624 Li\n0.473148 0.270005 0.819480 B\n0.526852 0.729995 0.180520 B\n0.235114 0.344741 0.539625 B\n0.764886 0.655259 0.460375 B\n0.675658 0.645210 0.621409 B\n0.324342 0.354790 0.378591 B\n0.794757 0.289171 0.935811 B\n0.205243 0.710829 0.064189 B\n0.037878 0.682090 0.579403 B\n0.962122 0.317910 0.420597 B\n0.359716 0.732120 0.696861 B\n0.640284 0.267880 0.303139 B\n0.938808 0.678502 0.938441 B\n0.061192 0.321498 0.061559 B\n0.161731 0.228645 0.897923 B\n0.838269 0.771355 0.102077 B\n0.461997 0.445712 0.689333 B\n0.538003 0.554288 0.310667 B\n0.370634 0.986907 0.827498 B\n0.629366 0.013093 0.172502 B\n0.878992 0.065422 0.573925 B\n0.121008 0.934578 0.426075 B\n0.559741 0.964301 0.942718 H\n0.440259 0.035699 0.057282 H\n0.880756 0.647729 0.849772 O\n0.119244 0.352271 0.150228 O\n0.932222 0.239839 0.872311 O\n0.067778 0.760161 0.127689 O\n0.570970 0.770817 0.678625 O\n0.429030 0.229183 0.321375 O\n0.971172 0.087637 0.659879 O\n0.028828 0.912363 0.340121 O\n0.557728 0.362535 0.757792 O\n0.442272 0.637465 0.242208 O\n0.627164 0.655019 0.523671 O\n0.372836 0.344981 0.476329 O\n0.901990 0.675016 0.643569 O\n0.098010 0.324984 0.356431 O\n0.263752 0.319250 0.839457 O\n0.736248 0.680750 0.160543 O\n0.269948 0.865068 0.754118 O\n0.730052 0.134932 0.245882 O\n0.628634 0.484830 0.635788 O\n0.371366 0.515170 0.364212 O\n0.596010 0.321610 0.914285 O\n0.403990 0.678390 0.085715 O\n0.024822 0.340227 0.514007 O\n0.975178 0.659773 0.485993 O\n0.294934 0.337548 0.628305 O\n0.705066 0.662452 0.371695 O\n0.680545 0.100397 0.551342 O\n0.319455 0.899603 0.448658 O\n0.210483 0.061292 0.882595 O\n0.789517 0.938708 0.117405 O\n0.241441 0.710456 0.600719 O\n0.758559 0.289544 0.399281 O\n0.850811 0.310806 0.029019 O\n0.149189 0.689194 0.970981 O\n0.348969 0.584973 0.731838 O\n0.651031 0.415027 0.268162 O\n0.797466 0.696785 0.004257 O\n0.202534 0.303215 0.995743 O\n0.491719 0.100403 0.787629 O\n0.508281 0.899597 0.212371 O\n0.523841 0.901444 0.882954 O\n0.476159 0.098556 0.117046 O\n0.000000 0.000000 0.500000 O\n",
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],
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"volume": 825.6621240320735,
"volume_molar": 6.457472118339902,
"formula_full": "Sr8 Li2 B22 H2 O43",
"formula_reduced": "Sr8Li2B22H2O43",
"formula_anonymous": "A2B2C8D22E43",
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"spacegroup": 2
},
{
"id": "mp-861542",
"created_at": "2022-09-04T14:41:10.567420Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.911983 0.000000 0.000000\n0.000000 6.308604 0.000000\n0.000000 0.000000 9.134678\nLi Fe Si O\n4 4 4 16\ndirect\n0.977452 0.750000 0.667129 Li\n0.522548 0.750000 0.167129 Li\n0.477452 0.250000 0.832871 Li\n0.022548 0.250000 0.332871 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.975407 0.250000 0.676804 Si\n0.524593 0.250000 0.176804 Si\n0.475407 0.750000 0.823196 Si\n0.024593 0.750000 0.323196 Si\n0.092977 0.750000 0.141740 O\n0.802427 0.750000 0.872755 O\n0.673361 0.464149 0.116111 O\n0.673361 0.035851 0.116111 O\n0.826639 0.464149 0.616111 O\n0.826639 0.035851 0.616111 O\n0.697573 0.750000 0.372755 O\n0.407023 0.750000 0.641740 O\n0.592977 0.250000 0.358260 O\n0.302427 0.250000 0.627245 O\n0.326639 0.964149 0.883889 O\n0.326639 0.535851 0.883889 O\n0.173361 0.964149 0.383889 O\n0.173361 0.535851 0.383889 O\n0.197573 0.250000 0.127245 O\n0.907023 0.250000 0.858260 O\n",
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"formula_full": "Li4 Fe4 Si4 O16",
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}