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{
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"results": [
{
"id": "mp-1246889",
"created_at": "2022-09-04T14:46:27.727548Z",
"structure_string": "La1 Mg2 Mo3 S8\n1.0\n6.594260 0.008891 3.821914\n2.206425 6.214370 3.821984\n0.012577 0.008982 7.622052\nLa Mg Mo S\n1 2 3 8\ndirect\n0.499995 0.500016 0.499966 La\n0.876240 0.876230 0.876245 Mg\n0.123802 0.123797 0.123792 Mg\n0.500000 0.499993 0.999996 Mo\n0.999994 0.499996 0.500008 Mo\n0.500000 0.999994 0.500006 Mo\n0.738239 0.738250 0.738254 S\n0.239221 0.239238 0.728375 S\n0.239226 0.728368 0.239229 S\n0.728380 0.239230 0.239217 S\n0.760742 0.271642 0.760740 S\n0.271632 0.760745 0.760767 S\n0.261753 0.261734 0.261771 S\n0.760781 0.760760 0.271634 S\n",
"nsites": 14,
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"elements": [
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"Mo",
"S"
],
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"density": 3.8982728180453856,
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"volume": 311.7469340304533,
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"formula_full": "La1 Mg2 Mo3 S8",
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"formula_anonymous": "AB2C3D8",
"energy": -90.05610847,
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"updated_at": "2021-11-28T01:37:39.189000Z",
"spacegroup": 166
},
{
"id": "mp-1095258",
"created_at": "2022-09-04T14:46:27.755041Z",
"structure_string": "Sr2 Mg2 F8\n1.0\n1.996781 -7.302694 0.000000\n1.996781 7.302694 0.000000\n0.000000 0.000000 5.687470\nSr Mg F\n2 2 8\ndirect\n0.342545 0.657455 0.044602 Sr\n0.657455 0.342545 0.544602 Sr\n0.915507 0.084493 0.595360 Mg\n0.084493 0.915507 0.095360 Mg\n0.838274 0.161726 0.310155 F\n0.161726 0.838274 0.810155 F\n0.034260 0.965740 0.430518 F\n0.965740 0.034260 0.930518 F\n0.798017 0.201983 0.789067 F\n0.201983 0.798017 0.289067 F\n0.416116 0.583884 0.613279 F\n0.583884 0.416116 0.113279 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mg",
"F"
],
"chemical_system": "F-Mg-Sr",
"density": 3.7625842896697312,
"density_atomic": 0.07234667780046364,
"volume": 165.86801723082158,
"volume_molar": 8.324004561217608,
"formula_full": "Sr2 Mg2 F8",
"formula_reduced": "SrMgF4",
"formula_anonymous": "ABC4",
"energy": -69.94751857,
"energy_per_atom": -5.828959880833334,
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"energy_uncorrected": -66.25151857,
"band_gap": 6.8399,
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"total_magnetization": 8.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.607000Z",
"spacegroup": 36
},
{
"id": "mp-15659",
"created_at": "2022-09-04T14:46:27.766089Z",
"structure_string": "Sb4 Pt6\n1.0\n-2.702815 3.293050 5.548446\n2.702815 -3.293050 5.548446\n2.702815 3.293050 -5.548446\nSb Pt\n4 6\ndirect\n0.604792 0.344738 0.260055 Sb\n0.395208 0.655262 0.739945 Sb\n0.915317 0.155262 0.760055 Sb\n0.084683 0.844738 0.239945 Sb\n0.520379 0.890865 0.629514 Pt\n0.479621 0.109135 0.370486 Pt\n0.261351 0.390865 0.870486 Pt\n0.738649 0.609135 0.129514 Pt\n0.000000 0.750000 0.750000 Pt\n0.000000 0.250000 0.250000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb",
"density": 13.933754770961892,
"density_atomic": 0.05062371350326262,
"volume": 197.5358840349694,
"volume_molar": 11.895888988096225,
"formula_full": "Sb4 Pt6",
"formula_reduced": "Sb2Pt3",
"formula_anonymous": "A2B3",
"energy": -56.54874656,
"energy_per_atom": -5.654874656,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -56.54874656,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.586000Z",
"spacegroup": 72
},
{
"id": "mp-11352",
"created_at": "2022-09-04T14:46:27.766436Z",
"structure_string": "Pr1 Al5 Ni2\n1.0\n-1.998619 3.525974 4.820576\n1.998619 -3.525974 4.820576\n1.998619 3.525974 -4.820576\nPr Al Ni\n1 5 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 Al\n0.151488 0.341370 0.810119 Al\n0.848512 0.658630 0.189881 Al\n0.468749 0.658630 0.810119 Al\n0.531251 0.341370 0.189881 Al\n0.737614 0.237614 0.500000 Ni\n0.262386 0.762386 0.500000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Pr",
"density": 4.805039152405682,
"density_atomic": 0.058873783184031095,
"volume": 135.883912453751,
"volume_molar": 10.22890059770007,
"formula_full": "Pr1 Al5 Ni2",
"formula_reduced": "PrAl5Ni2",
"formula_anonymous": "AB2C5",
"energy": -39.79532914,
"energy_per_atom": -4.9744161425,
"energy_above_hull": null,
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"energy_uncorrected": -39.79532914,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.571000Z",
"spacegroup": 71
},
{
"id": "mp-1059259",
"created_at": "2022-09-04T14:46:27.774516Z",
"structure_string": "Cu2\n1.0\n1.231520 -3.993592 0.000000\n1.231520 3.993592 0.000000\n0.000000 0.000000 2.518985\nCu\n2\ndirect\n0.133999 0.866001 0.250000 Cu\n0.866001 0.133999 0.750000 Cu\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Cu"
],
"chemical_system": "Cu",
"density": 8.517390747971719,
"density_atomic": 0.08071778870414048,
"volume": 24.777685713501324,
"volume_molar": 7.4607355536873,
"formula_full": "Cu2",
"formula_reduced": "Cu",
"formula_anonymous": "A",
"energy": -7.91260189,
"energy_per_atom": -3.956300945,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -7.91260189,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.499000Z",
"spacegroup": 63
},
{
"id": "mp-1046636",
"created_at": "2022-09-04T14:46:27.784869Z",
"structure_string": "Mg8 Te6 W10 O36\n1.0\n5.319951 7.871976 0.000000\n-5.319951 7.871976 0.000000\n0.000000 0.278065 10.288483\nMg Te W O\n8 6 10 36\ndirect\n0.120397 0.462070 0.678712 Mg\n0.473848 0.496674 0.770272 Mg\n0.537930 0.879603 0.321288 Mg\n0.503326 0.526152 0.229728 Mg\n0.886462 0.083454 0.280374 Mg\n0.854450 0.729241 0.181818 Mg\n0.270759 0.145550 0.818182 Mg\n0.916546 0.113538 0.719626 Mg\n0.667117 0.175558 0.065993 Te\n0.196749 0.801686 0.747133 Te\n0.198314 0.803251 0.252867 Te\n0.556223 0.280776 0.556559 Te\n0.719224 0.443777 0.443441 Te\n0.824442 0.332883 0.934007 Te\n0.204551 0.478470 0.013658 W\n0.870296 0.810305 0.517217 W\n0.686600 0.650207 0.704936 W\n0.042659 0.290631 0.201895 W\n0.349793 0.313400 0.295064 W\n0.071206 0.928794 0.000000 W\n0.315286 0.684714 0.500000 W\n0.709369 0.957341 0.798105 W\n0.189695 0.129704 0.482783 W\n0.521530 0.795449 0.986342 W\n0.625218 0.853179 0.126391 O\n0.289598 0.515166 0.177791 O\n0.377983 0.463992 0.422372 O\n0.287763 0.925621 0.517646 O\n0.484834 0.710402 0.822209 O\n0.074379 0.712237 0.482354 O\n0.686726 0.157283 0.717277 O\n0.965948 0.879456 0.180272 O\n0.430131 0.728041 0.329281 O\n0.901052 0.607688 0.635159 O\n0.383859 0.446199 0.929978 O\n0.496383 0.003672 0.860797 O\n0.103286 0.088218 0.318477 O\n0.255013 0.274076 0.124049 O\n0.553801 0.616141 0.070022 O\n0.699096 0.439665 0.779592 O\n0.006743 0.165441 0.563523 O\n0.725924 0.744987 0.875951 O\n0.536008 0.622017 0.577628 O\n0.834559 0.993257 0.436477 O\n0.245607 0.233748 0.623124 O\n0.129155 0.332768 0.371368 O\n0.120544 0.034052 0.819728 O\n0.560335 0.300904 0.220408 O\n0.026864 0.151658 0.078043 O\n0.317908 0.898027 0.018642 O\n0.996328 0.503617 0.139203 O\n0.842717 0.313274 0.282723 O\n0.911782 0.896714 0.681523 O\n0.667232 0.870845 0.628632 O\n0.766252 0.754393 0.376876 O\n0.101973 0.682092 0.981358 O\n0.271959 0.569869 0.670719 O\n0.392312 0.098948 0.364841 O\n0.848342 0.973136 0.921957 O\n0.146821 0.374782 0.873609 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mg",
"Te",
"W",
"O"
],
"chemical_system": "Mg-O-Te-W",
"density": 6.502424143283841,
"density_atomic": 0.06962713364580406,
"volume": 861.7330178378783,
"volume_molar": 8.649129218265491,
"formula_full": "Mg8 Te6 W10 O36",
"formula_reduced": "Mg4Te3W5O18",
"formula_anonymous": "A3B4C5D18",
"energy": -454.21247579,
"energy_per_atom": -7.570207929833333,
"energy_above_hull": null,
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"energy_uncorrected": -385.10047579,
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"total_magnetization": 12.00055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.830000Z",
"spacegroup": 5
},
{
"id": "mp-1069815",
"created_at": "2022-09-04T14:46:27.870294Z",
"structure_string": "In3 Pt2\n1.0\n2.314376 -4.008617 0.000000\n2.314376 4.008617 0.000000\n0.000000 0.000000 5.621947\nIn Pt\n3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.351442 In\n0.333333 0.666667 0.648558 In\n0.666667 0.333333 0.840835 Pt\n0.333333 0.666667 0.159165 Pt\n",
"nsites": 5,
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"elements": [
"In",
"Pt"
],
"chemical_system": "In-Pt",
"density": 11.69412694437626,
"density_atomic": 0.047931915017981656,
"volume": 104.31463041116238,
"volume_molar": 12.56394775326793,
"formula_full": "In3 Pt2",
"formula_reduced": "In3Pt2",
"formula_anonymous": "A2B3",
"energy": -22.71609507,
"energy_per_atom": -4.543219014,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:41.284000Z",
"spacegroup": 164
},
{
"id": "mp-1210001",
"created_at": "2022-09-04T14:46:27.693084Z",
"structure_string": "Na1 Ti4 Cu3 O12\n1.0\n-3.715105 3.715105 3.715105\n3.715105 -3.715105 3.715105\n3.715105 3.715105 -3.715105\nNa Ti Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Na\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\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.822428 0.690313 0.512741 O\n0.177572 0.309687 0.487259 O\n0.177572 0.690313 0.867886 O\n0.822428 0.309687 0.132114 O\n0.690313 0.512741 0.822428 O\n0.309687 0.487259 0.177572 O\n0.690313 0.867886 0.177572 O\n0.309687 0.132114 0.822428 O\n0.512741 0.822428 0.690313 O\n0.487259 0.177572 0.309687 O\n0.132114 0.822428 0.309687 O\n0.867886 0.177572 0.690313 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 4.834088366864971,
"density_atomic": 0.09751169960163168,
"volume": 205.1035935349991,
"volume_molar": 6.175813553247953,
"formula_full": "Na1 Ti4 Cu3 O12",
"formula_reduced": "NaTi4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -154.94702256,
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"updated_at": "2021-11-28T01:37:36.413000Z",
"spacegroup": 204
},
{
"id": "mp-1197626",
"created_at": "2022-09-04T14:46:27.700441Z",
"structure_string": "Ho2 H30 C6 O30\n1.0\n0.163437 -0.173004 6.739449\n8.527687 0.060145 3.444842\n4.240011 11.435485 0.055798\nHo H C O\n2 30 6 30\ndirect\n0.694606 0.919833 0.753754 Ho\n0.305394 0.080167 0.246246 Ho\n0.186945 0.761103 0.774713 H\n0.813055 0.238897 0.225287 H\n0.132251 0.622617 0.876939 H\n0.867749 0.377383 0.123061 H\n0.932043 0.845229 0.552500 H\n0.067957 0.154771 0.447500 H\n0.707138 0.006189 0.494990 H\n0.292862 0.993811 0.505010 H\n0.874206 0.164415 0.765843 H\n0.125794 0.835585 0.234157 H\n0.857406 0.178114 0.629471 H\n0.142594 0.821886 0.370529 H\n0.918168 0.851779 0.009124 H\n0.081832 0.148221 0.990876 H\n0.677761 0.999405 0.971493 H\n0.322239 0.000595 0.028507 H\n0.428797 0.252063 0.820769 H\n0.571203 0.747937 0.179231 H\n0.886345 0.569544 0.681823 H\n0.113655 0.430456 0.318177 H\n0.322787 0.863523 0.913895 H\n0.677213 0.136477 0.086105 H\n0.113621 0.610306 0.516225 H\n0.886379 0.389694 0.483775 H\n0.280572 0.671054 0.556320 H\n0.719428 0.328946 0.443680 H\n0.069658 0.634838 0.167796 H\n0.930342 0.365162 0.832204 H\n0.240561 0.702361 0.114113 H\n0.759439 0.297639 0.885887 H\n0.312103 0.244984 0.671224 C\n0.687897 0.755016 0.328776 C\n0.565944 0.681885 0.675554 C\n0.434056 0.318115 0.324446 C\n0.592689 0.669093 0.013220 C\n0.407311 0.330907 0.986780 C\n0.074446 0.743173 0.820710 O\n0.925554 0.256827 0.179290 O\n0.803463 0.933052 0.570735 O\n0.196537 0.066948 0.429265 O\n0.853895 0.109035 0.712214 O\n0.146105 0.890965 0.287786 O\n0.799297 0.936245 0.939228 O\n0.200703 0.063755 0.060772 O\n0.414650 0.166580 0.790736 O\n0.585350 0.833420 0.209264 O\n0.403349 0.146939 0.616018 O\n0.596651 0.853061 0.383982 O\n0.154696 0.387419 0.638033 O\n0.845304 0.612581 0.361967 O\n0.436041 0.817196 0.690386 O\n0.563959 0.182804 0.309614 O\n0.783964 0.634414 0.723559 O\n0.216036 0.365586 0.276441 O\n0.528955 0.592702 0.628841 O\n0.471045 0.407298 0.371159 O\n0.776969 0.575380 0.002121 O\n0.223031 0.424620 0.997879 O\n0.480717 0.820282 0.914070 O\n0.519283 0.179718 0.085930 O\n0.495856 0.651864 0.102302 O\n0.504144 0.348136 0.897698 O\n0.131486 0.714061 0.508843 O\n0.868514 0.285939 0.491157 O\n0.086263 0.740338 0.131107 O\n0.913737 0.259662 0.868893 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 2.3424219534395982,
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"volume": 646.6181172445523,
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"formula_full": "Ho2 H30 C6 O30",
"formula_reduced": "HoH15(CO5)3",
"formula_anonymous": "AB3C15D15",
"energy": -422.09007408,
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"updated_at": "2021-11-28T01:37:34.900000Z",
"spacegroup": 2
},
{
"id": "mp-1046309",
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},
{
"id": "mp-558863",
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"structure_string": "H36 C20 N4 O20\n1.0\n8.291198 0.000000 0.000000\n0.000000 7.608189 0.000000\n0.000000 6.479500 12.102427\nH C N O\n36 20 4 20\ndirect\n0.901211 0.078137 0.827732 H\n0.854551 0.900629 0.561986 H\n0.772145 0.133846 0.236609 H\n0.150162 0.017098 0.985754 H\n0.727855 0.133846 0.736609 H\n0.598789 0.078137 0.327732 H\n0.053890 0.608912 0.723507 H\n0.364286 0.393987 0.554296 H\n0.610942 0.743615 0.863699 H\n0.964031 0.499173 0.398617 H\n0.838599 0.537353 0.148422 H\n0.161401 0.462647 0.851578 H\n0.849838 0.982902 0.014246 H\n0.535969 0.499173 0.898617 H\n0.864286 0.606013 0.945704 H\n0.389058 0.256385 0.136301 H\n0.553890 0.391088 0.776493 H\n0.349838 0.017098 0.485754 H\n0.635714 0.606013 0.445704 H\n0.650162 0.982902 0.514246 H\n0.145449 0.099371 0.438014 H\n0.446110 0.608912 0.223507 H\n0.135714 0.393987 0.054296 H\n0.661401 0.537353 0.648422 H\n0.354551 0.099371 0.938014 H\n0.272145 0.866154 0.263391 H\n0.227855 0.866154 0.763391 H\n0.464031 0.500827 0.101383 H\n0.098789 0.921863 0.172268 H\n0.035969 0.500827 0.601383 H\n0.110942 0.256385 0.636301 H\n0.401211 0.921863 0.672268 H\n0.338599 0.462647 0.351578 H\n0.889058 0.743615 0.363699 H\n0.946110 0.391088 0.276493 H\n0.645449 0.900629 0.061986 H\n0.280749 0.853211 0.693439 C\n0.219251 0.853211 0.193439 C\n0.780749 0.146789 0.806561 C\n0.779409 0.017104 0.499037 C\n0.312298 0.682678 0.500745 C\n0.220591 0.982896 0.500963 C\n0.664969 0.475452 0.738851 C\n0.812298 0.317322 0.999255 C\n0.835031 0.475452 0.238851 C\n0.141180 0.401645 0.629968 C\n0.358820 0.401645 0.129968 C\n0.720591 0.017104 0.999037 C\n0.687702 0.317322 0.499255 C\n0.279409 0.982896 0.000963 C\n0.719251 0.146789 0.306561 C\n0.641180 0.598355 0.870032 C\n0.858820 0.598355 0.370032 C\n0.164969 0.524548 0.761149 C\n0.187702 0.682678 0.000745 C\n0.335031 0.524548 0.261149 C\n0.728204 0.513554 0.448709 N\n0.228204 0.486446 0.051291 N\n0.771796 0.513554 0.948709 N\n0.271796 0.486446 0.551291 N\n0.685340 0.198154 0.005310 O\n0.682769 0.637735 0.759776 O\n0.317231 0.362265 0.240224 O\n0.304015 0.652963 0.717783 O\n0.814660 0.198154 0.505310 O\n0.829310 0.039241 0.396014 O\n0.554120 0.251218 0.540944 O\n0.170690 0.960759 0.603986 O\n0.314660 0.801846 0.994690 O\n0.185340 0.801846 0.494690 O\n0.182769 0.362265 0.740224 O\n0.445880 0.748782 0.459056 O\n0.329310 0.960759 0.103986 O\n0.195985 0.652963 0.217783 O\n0.817231 0.637735 0.259776 O\n0.054120 0.748782 0.959056 O\n0.695985 0.347037 0.282217 O\n0.945880 0.251218 0.040944 O\n0.804015 0.347037 0.782217 O\n0.670690 0.039241 0.896014 O\n",
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{
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"created_at": "2022-09-04T14:46:26.886811Z",
"structure_string": "Ti3 Cr2 Fe1 P6 O24\n1.0\n7.493349 -4.335759 0.000000\n7.493349 4.335759 0.000000\n4.984616 0.000000 7.078325\nTi Cr Fe P O\n3 2 1 6 24\ndirect\n0.855321 0.855321 0.855321 Ti\n0.645195 0.645195 0.645195 Ti\n0.353456 0.353456 0.353456 Ti\n0.002973 0.002973 0.002973 Cr\n0.500578 0.500578 0.500578 Cr\n0.144681 0.144681 0.144681 Fe\n0.042513 0.748242 0.456940 P\n0.748242 0.456940 0.042513 P\n0.456940 0.042513 0.748242 P\n0.545149 0.955182 0.248073 P\n0.248073 0.545149 0.955182 P\n0.955182 0.248073 0.545149 P\n0.509227 0.880849 0.683003 O\n0.880849 0.683003 0.509227 O\n0.742471 0.942003 0.085678 O\n0.683003 0.509227 0.880849 O\n0.393561 0.982951 0.191169 O\n0.568599 0.763697 0.415683 O\n0.085678 0.742471 0.942003 O\n0.415683 0.568599 0.763697 O\n0.999130 0.807018 0.621807 O\n0.763697 0.415683 0.568599 O\n0.051168 0.906953 0.266107 O\n0.807018 0.621807 0.999130 O\n0.191169 0.393561 0.982951 O\n0.942003 0.085678 0.742471 O\n0.234333 0.581763 0.446206 O\n0.982951 0.191169 0.393561 O\n0.581763 0.446206 0.234333 O\n0.906953 0.266107 0.051168 O\n0.446206 0.234333 0.581763 O\n0.621807 0.999130 0.807018 O\n0.305920 0.500320 0.122077 O\n0.266107 0.051168 0.906953 O\n0.122077 0.305920 0.500320 O\n0.500320 0.122077 0.305920 O\n",
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}