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{
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"results": [
{
"id": "mp-759974",
"created_at": "2022-09-04T14:48:10.114994Z",
"structure_string": "Na1 Fe5 O8\n1.0\n-4.297888 4.297888 -0.030817\n4.297888 -0.030817 4.297888\n4.267070 4.267070 0.000000\nNa Fe O\n1 5 8\ndirect\n0.625000 0.750000 0.625000 Na\n0.625000 0.250000 0.125000 Fe\n0.007625 0.984752 0.007625 Fe\n0.625000 0.250000 0.625000 Fe\n0.242375 0.515248 0.242375 Fe\n0.125000 0.750000 0.625000 Fe\n0.856818 0.266758 0.366621 O\n0.378179 0.243643 0.378179 O\n0.871821 0.256357 0.871821 O\n0.883379 0.723439 0.393182 O\n0.883379 0.723439 0.883379 O\n0.393182 0.233242 0.883379 O\n0.366621 0.776561 0.366621 O\n0.366621 0.776561 0.856818 O\n",
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],
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"formula_full": "Na1 Fe5 O8",
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"updated_at": "2021-11-28T01:38:24.289000Z",
"spacegroup": 166
},
{
"id": "mp-1180241",
"created_at": "2022-09-04T14:48:15.030388Z",
"structure_string": "Na2 Pt1 O6\n1.0\n5.141187 3.166323 0.000000\n-5.141187 3.166323 0.000000\n0.000000 1.083636 3.701722\nNa Pt O\n2 1 6\ndirect\n0.656011 0.343989 0.500000 Na\n0.343989 0.656011 0.500000 Na\n0.000000 0.000000 0.500000 Pt\n0.916191 0.216170 0.820454 O\n0.216170 0.916191 0.820454 O\n0.695862 0.695862 0.734098 O\n0.083809 0.783830 0.179546 O\n0.783830 0.083809 0.179546 O\n0.304138 0.304138 0.265902 O\n",
"nsites": 9,
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"elements": [
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"Pt",
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],
"chemical_system": "Na-O-Pt",
"density": 4.644124167167126,
"density_atomic": 0.07467755620461025,
"volume": 120.51813767634218,
"volume_molar": 8.064190991333243,
"formula_full": "Na2 Pt1 O6",
"formula_reduced": "Na2PtO6",
"formula_anonymous": "AB2C6",
"energy": -45.09010798,
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"updated_at": "2021-11-28T01:38:41.715000Z",
"spacegroup": 12
},
{
"id": "mp-758290",
"created_at": "2022-09-04T14:48:15.666290Z",
"structure_string": "Li2 V8 P6 O24\n1.0\n3.355948 -7.515317 0.000000\n3.355948 7.515317 0.000000\n0.000000 0.000000 10.243521\nLi V P O\n2 8 6 24\ndirect\n0.024281 0.975719 0.252353 Li\n0.975719 0.024281 0.752353 Li\n0.630539 0.369461 0.440599 V\n0.047986 0.459130 0.250126 V\n0.540870 0.952014 0.250126 V\n0.633592 0.366408 0.062527 V\n0.369461 0.630539 0.940599 V\n0.459130 0.047986 0.750126 V\n0.952014 0.540870 0.750126 V\n0.366408 0.633592 0.562527 V\n0.184821 0.815179 0.462456 P\n0.477785 0.522215 0.204417 P\n0.185033 0.814967 0.036043 P\n0.815179 0.184821 0.962456 P\n0.522215 0.477785 0.704417 P\n0.814967 0.185033 0.536043 P\n0.319120 0.051964 0.424142 O\n0.948036 0.680880 0.424142 O\n0.279071 0.720929 0.388203 O\n0.783984 0.216016 0.386575 O\n0.236250 0.372626 0.250994 O\n0.627374 0.763750 0.250994 O\n0.576084 0.423916 0.252393 O\n0.783934 0.216066 0.111828 O\n0.278865 0.721135 0.111396 O\n0.319327 0.051895 0.074124 O\n0.948105 0.680673 0.074124 O\n0.488490 0.511510 0.052208 O\n0.051964 0.319120 0.924142 O\n0.680880 0.948036 0.924142 O\n0.720929 0.279071 0.888203 O\n0.216016 0.783984 0.886575 O\n0.423916 0.576084 0.752393 O\n0.372626 0.236250 0.750994 O\n0.763750 0.627374 0.750994 O\n0.216066 0.783934 0.611828 O\n0.721135 0.278865 0.611396 O\n0.680673 0.948105 0.574124 O\n0.051895 0.319327 0.574124 O\n0.511510 0.488490 0.552208 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.1855694912312345,
"density_atomic": 0.07741376799931246,
"volume": 516.7039537509046,
"volume_molar": 7.779159851841193,
"formula_full": "Li2 V8 P6 O24",
"formula_reduced": "LiV4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -328.29571816000004,
"energy_per_atom": -8.207392954000001,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:07.798000Z",
"spacegroup": 36
},
{
"id": "mp-753705",
"created_at": "2022-09-04T14:48:10.119086Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n5.081904 -0.067566 0.159480\n-2.407470 1.741686 4.676959\n2.596012 -4.627516 -0.085038\nLi Mn O F\n1 3 4 2\ndirect\n0.617514 0.906311 0.626845 Li\n0.158243 0.440671 0.147661 Mn\n0.383677 0.076084 0.347150 Mn\n0.832981 0.512588 0.849779 Mn\n0.086876 0.278162 0.460073 O\n0.534236 0.733063 0.225162 O\n0.786129 0.280019 0.062082 O\n0.438177 0.249600 0.738911 O\n0.241496 0.794670 0.969160 F\n0.920672 0.728831 0.573176 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.152001712792292,
"density_atomic": 0.0913387420887095,
"volume": 109.48256754278329,
"volume_molar": 6.593194325088483,
"formula_full": "Li1 Mn3 O4 F2",
"formula_reduced": "LiMn3(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy": -75.64004233,
"energy_per_atom": -7.564004233,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -66.96404233,
"band_gap": 0.5028000000000001,
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"is_magnetic": true,
"total_magnetization": 11.9999875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.104000Z",
"spacegroup": 1
},
{
"id": "mp-582736",
"created_at": "2022-09-04T14:48:10.125163Z",
"structure_string": "Eu1 Mg2 Sb2\n1.0\n2.371302 -4.107215 0.000000\n2.371302 4.107215 0.000000\n0.000000 0.000000 7.736918\nEu Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.369404 Mg\n0.333333 0.666667 0.630596 Mg\n0.333333 0.666667 0.250838 Sb\n0.666667 0.333333 0.749162 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"Sb"
],
"chemical_system": "Eu-Mg-Sb",
"density": 4.893185818673059,
"density_atomic": 0.03317704559740541,
"volume": 150.70660783584123,
"volume_molar": 18.1515281169911,
"formula_full": "Eu1 Mg2 Sb2",
"formula_reduced": "Eu(MgSb)2",
"formula_anonymous": "AB2C2",
"energy": -25.79869666,
"energy_per_atom": -5.159739332,
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"energy_uncorrected": -25.414696660000004,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.965000Z",
"spacegroup": 164
},
{
"id": "mp-38021",
"created_at": "2022-09-04T14:48:20.642131Z",
"structure_string": "Cr2 As1 Se1\n1.0\n3.766159 0.000000 0.000000\n-1.883079 3.261589 0.000000\n0.000000 0.000000 6.234445\nCr As Se\n2 1 1\ndirect\n0.000000 0.000000 0.992003 Cr\n0.000000 0.000000 0.507997 Cr\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"As",
"Se"
],
"chemical_system": "As-Cr-Se",
"density": 5.591529681788527,
"density_atomic": 0.05223171771476621,
"volume": 76.58181991723349,
"volume_molar": 11.52966247996379,
"formula_full": "Cr2 As1 Se1",
"formula_reduced": "Cr2AsSe",
"formula_anonymous": "ABC2",
"energy": -28.751784410000003,
"energy_per_atom": -7.187946102500001,
"energy_above_hull": null,
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"energy_uncorrected": -28.27978441,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.755000Z",
"spacegroup": 187
},
{
"id": "mp-1203744",
"created_at": "2022-09-04T14:48:15.089684Z",
"structure_string": "B20 Pb8 O42\n1.0\n11.454815 0.000000 0.000000\n0.000000 6.665526 0.000000\n0.000000 6.491264 11.425267\nB Pb O\n20 8 42\ndirect\n0.219872 0.217903 0.460251 B\n0.719872 0.782097 0.039749 B\n0.780128 0.782097 0.539749 B\n0.280128 0.217903 0.960251 B\n0.009493 0.737284 0.759080 B\n0.509493 0.262716 0.740920 B\n0.990507 0.262716 0.240920 B\n0.490507 0.737284 0.259080 B\n0.808973 0.484346 0.225821 B\n0.308973 0.515654 0.274179 B\n0.191027 0.515654 0.774179 B\n0.691027 0.484346 0.725821 B\n0.786546 0.845438 0.711384 B\n0.286546 0.154562 0.788616 B\n0.213454 0.154562 0.288616 B\n0.713454 0.845438 0.211384 B\n0.201451 0.947814 0.682756 B\n0.701451 0.052186 0.817244 B\n0.798549 0.052186 0.317244 B\n0.298549 0.947814 0.182756 B\n0.268982 0.643418 0.523146 Pb\n0.768982 0.356582 0.976854 Pb\n0.731018 0.356582 0.476854 Pb\n0.231018 0.643418 0.023146 Pb\n0.481908 0.693762 0.824782 Pb\n0.981908 0.306238 0.675218 Pb\n0.518092 0.306238 0.175218 Pb\n0.018092 0.693762 0.324782 Pb\n0.768232 0.261840 0.321910 O\n0.268232 0.738160 0.178090 O\n0.231768 0.738160 0.678090 O\n0.731768 0.261840 0.821910 O\n0.305655 0.336281 0.238092 O\n0.805655 0.663719 0.261908 O\n0.694345 0.663719 0.761908 O\n0.194345 0.336281 0.738092 O\n0.224536 0.160959 0.574153 O\n0.724536 0.839041 0.925847 O\n0.775464 0.839041 0.425847 O\n0.275464 0.160959 0.074153 O\n0.262370 0.949096 0.780522 O\n0.762370 0.050904 0.719478 O\n0.737630 0.050904 0.219478 O\n0.237630 0.949096 0.280522 O\n0.931994 0.468584 0.197510 O\n0.431994 0.531416 0.302490 O\n0.068006 0.531416 0.802490 O\n0.568006 0.468584 0.697510 O\n0.069480 0.944540 0.703897 O\n0.569480 0.055460 0.796103 O\n0.930520 0.055460 0.296103 O\n0.430520 0.944540 0.203897 O\n0.734791 0.549703 0.120662 O\n0.234791 0.450297 0.379338 O\n0.265209 0.450297 0.879338 O\n0.765209 0.549703 0.620662 O\n0.795585 0.933575 0.581356 O\n0.295585 0.066425 0.918644 O\n0.204415 0.066425 0.418644 O\n0.704415 0.933575 0.081356 O\n0.437427 0.627067 0.011956 O\n0.937427 0.372933 0.488044 O\n0.562573 0.372933 0.988044 O\n0.062573 0.627067 0.511956 O\n0.892310 0.724640 0.775007 O\n0.392310 0.275360 0.724993 O\n0.107690 0.275360 0.224993 O\n0.607690 0.724640 0.275007 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "B-O-Pb",
"density": 4.846002436805331,
"density_atomic": 0.08024337297523305,
"volume": 872.3461814299026,
"volume_molar": 7.5048449943133875,
"formula_full": "B20 Pb8 O42",
"formula_reduced": "B10Pb4O21",
"formula_anonymous": "A4B10C21",
"energy": -534.7177405900001,
"energy_per_atom": -7.638824865571429,
"energy_above_hull": null,
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"band_gap": 0.1058000000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.555000Z",
"spacegroup": 14
},
{
"id": "mp-770831",
"created_at": "2022-09-04T14:48:10.151247Z",
"structure_string": "Na12 Co4 B4 S4 O28\n1.0\n-0.000642 6.848856 -0.000602\n-8.937299 0.000564 5.174720\n9.038387 -0.001276 5.399619\nNa Co B S O\n12 4 4 4 28\ndirect\n0.249691 0.340938 0.405836 Na\n0.250614 0.842273 0.906886 Na\n0.750581 0.657626 0.592980 Na\n0.749911 0.159108 0.094165 Na\n0.992007 0.001426 0.240951 Na\n0.992135 0.501446 0.741961 Na\n0.507731 0.001173 0.241182 Na\n0.508055 0.501731 0.742198 Na\n0.492260 0.998674 0.758206 Na\n0.491830 0.498551 0.259195 Na\n0.007959 0.998214 0.757709 Na\n0.007484 0.498930 0.258862 Na\n0.751763 0.716952 0.051443 Co\n0.252160 0.783438 0.448674 Co\n0.749754 0.214872 0.550957 Co\n0.250340 0.285069 0.949007 Co\n0.749907 0.333948 0.399245 B\n0.749272 0.833822 0.898595 B\n0.248825 0.666083 0.601228 B\n0.249877 0.165970 0.100704 B\n0.249817 0.147359 0.566485 S\n0.250432 0.647328 0.067993 S\n0.750178 0.852699 0.432237 S\n0.749903 0.352630 0.933376 S\n0.249820 0.101755 0.187011 O\n0.249869 0.602722 0.688149 O\n0.750142 0.897216 0.811747 O\n0.749674 0.398156 0.312922 O\n0.749736 0.413538 0.551694 O\n0.747995 0.914505 0.051141 O\n0.246935 0.585462 0.448754 O\n0.250222 0.086374 0.948244 O\n0.750209 0.179630 0.344225 O\n0.751274 0.679255 0.843742 O\n0.251552 0.820668 0.656089 O\n0.249579 0.320292 0.155722 O\n0.250905 0.989640 0.445465 O\n0.250390 0.490839 0.944234 O\n0.749952 0.009258 0.555910 O\n0.750459 0.510428 0.054233 O\n0.751380 0.855505 0.292082 O\n0.749621 0.351172 0.791154 O\n0.249962 0.148563 0.708597 O\n0.251592 0.644443 0.208096 O\n0.074698 0.225634 0.552547 O\n0.074659 0.727105 0.057708 O\n0.424466 0.226228 0.552847 O\n0.424167 0.727864 0.056255 O\n0.574395 0.772927 0.442533 O\n0.575082 0.274104 0.947401 O\n0.923911 0.772315 0.444252 O\n0.924867 0.274143 0.947170 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Co",
"B",
"S",
"O"
],
"chemical_system": "B-Co-Na-O-S",
"density": 2.885853236342268,
"density_atomic": 0.07989664726759883,
"volume": 650.8408272231469,
"volume_molar": 7.537413603639674,
"formula_full": "Na12 Co4 B4 S4 O28",
"formula_reduced": "Na3CoBSO7",
"formula_anonymous": "ABCD3E7",
"energy": -336.09566199,
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"updated_at": "2021-11-28T01:38:27.181000Z",
"spacegroup": 11
},
{
"id": "mp-1216867",
"created_at": "2022-09-04T14:48:10.155729Z",
"structure_string": "Ti3 Mn3 Si12\n1.0\n12.803889 0.000000 0.000000\n0.000000 4.536114 0.000000\n0.000000 2.247338 3.980370\nTi Mn Si\n3 3 12\ndirect\n0.249098 0.000000 0.500000 Ti\n0.585634 0.500000 0.500000 Ti\n0.081283 0.500000 0.500000 Ti\n0.911734 0.500000 0.000000 Mn\n0.418002 0.500000 0.000000 Mn\n0.754980 0.000000 0.500000 Mn\n0.914081 0.841731 0.332191 Si\n0.417290 0.832992 0.326706 Si\n0.752242 0.330428 0.839274 Si\n0.252545 0.322483 0.841617 Si\n0.584224 0.837151 0.832088 Si\n0.079252 0.833798 0.844772 Si\n0.914081 0.158269 0.667809 Si\n0.417290 0.167008 0.673294 Si\n0.752242 0.669572 0.160726 Si\n0.252545 0.677517 0.158383 Si\n0.584224 0.162849 0.167912 Si\n0.079252 0.166202 0.155228 Si\n",
"nsites": 18,
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"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Si-Ti",
"density": 4.636138828287938,
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"volume": 231.1794921494916,
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"formula_full": "Ti3 Mn3 Si12",
"formula_reduced": "TiMnSi4",
"formula_anonymous": "ABC4",
"energy": -122.65890993,
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"updated_at": "2021-11-28T01:38:28.517000Z",
"spacegroup": 3
},
{
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"structure_string": "Ba1 La2 Fe2 O5 F4\n1.0\n-2.011228 2.013590 11.197538\n2.011228 -2.013590 11.197538\n2.011228 2.013590 -11.197538\nBa La Fe O F\n1 2 2 5 4\ndirect\n0.508179 0.500000 0.008179 Ba\n0.672047 0.676699 0.995348 La\n0.318650 0.323301 0.995348 La\n0.919790 0.911888 0.007901 Fe\n0.096013 0.088112 0.007901 Fe\n0.907974 0.398744 0.509230 O\n0.411376 0.899291 0.512085 O\n0.110485 0.601256 0.509230 O\n0.612794 0.100709 0.512085 O\n0.010613 0.000000 0.010613 O\n0.268992 0.749957 0.519035 F\n0.769078 0.250043 0.519035 F\n0.209123 0.179118 0.030004 F\n0.850886 0.820882 0.030004 F\n",
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"energy_uncorrected": -95.86701421,
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"updated_at": "2021-11-28T01:38:43.308000Z",
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{
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"structure_string": "Li5 V1 Cr3 O8\n1.0\n5.354250 -3.006772 0.000000\n5.354250 3.006772 0.000000\n3.665745 0.000000 4.926560\nLi V Cr O\n5 1 3 8\ndirect\n0.065438 0.065438 0.065438 Li\n0.000000 0.500000 0.000000 Li\n0.934562 0.934562 0.934562 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.258502 0.258502 0.258502 O\n0.725833 0.252416 0.252416 O\n0.252416 0.252416 0.725833 O\n0.252416 0.725833 0.252416 O\n0.747584 0.274167 0.747584 O\n0.747584 0.747584 0.274167 O\n0.274167 0.747584 0.747584 O\n0.741498 0.741498 0.741498 O\n",
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{
"id": "mp-743986",
"created_at": "2022-09-04T14:48:10.280556Z",
"structure_string": "Cs1 V1 H12 C4 O14\n1.0\n-5.978215 0.000000 0.000000\n-1.232333 5.851681 0.000000\n-1.555598 1.268039 -10.141484\nCs V H C O\n1 1 12 4 14\ndirect\n0.994842 0.005938 0.000320 Cs\n0.499755 0.497772 0.501107 V\n0.707345 0.702904 0.648619 H\n0.294987 0.288363 0.351375 H\n0.792517 0.788533 0.484019 H\n0.207437 0.203237 0.513987 H\n0.838138 0.625139 0.834608 H\n0.625252 0.837027 0.832767 H\n0.164946 0.378305 0.163911 H\n0.377139 0.165461 0.161597 H\n0.095312 0.887384 0.349191 H\n0.881764 0.097076 0.348481 H\n0.900708 0.113744 0.653367 H\n0.113051 0.901817 0.655815 H\n0.736948 0.529870 0.238776 C\n0.528464 0.734402 0.238982 C\n0.262304 0.466414 0.764218 C\n0.469556 0.261388 0.764183 C\n0.694228 0.697364 0.550782 O\n0.304669 0.296886 0.448716 O\n0.747004 0.396151 0.349837 O\n0.394953 0.744363 0.350167 O\n0.250098 0.598109 0.652583 O\n0.604463 0.254381 0.653515 O\n0.877455 0.504045 0.137870 O\n0.503075 0.874451 0.137788 O\n0.123655 0.492651 0.865865 O\n0.495710 0.119609 0.864580 O\n0.688299 0.685929 0.800001 O\n0.316855 0.315506 0.195802 O\n0.925952 0.927715 0.350416 O\n0.070360 0.071221 0.652487 O\n",
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"elements": [
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"formula_full": "Cs1 V1 H12 C4 O14",
"formula_reduced": "CsVH12(C2O7)2",
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"updated_at": "2021-11-28T01:38:24.532000Z",
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}
]
}