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{
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"results": [
{
"id": "mp-1234839",
"created_at": "2022-09-04T14:42:13.563121Z",
"structure_string": "Mg1 Cr2 Cu2 W4 O16\n1.0\n0.011852 -0.000005 -5.026685\n-4.844311 -5.876430 0.042379\n-4.844285 5.876410 0.042392\nMg Cr Cu W O\n1 2 2 4 16\ndirect\n0.750001 0.053937 0.946063 Mg\n0.749998 0.821612 0.178384 Cr\n0.250005 0.179895 0.820102 Cr\n0.750006 0.333155 0.666854 Cu\n0.249998 0.660171 0.339826 Cu\n0.762385 0.363779 0.184780 W\n0.245964 0.663643 0.835256 W\n0.737614 0.815220 0.636217 W\n0.254036 0.164746 0.336356 W\n0.422427 0.701789 0.055421 O\n0.583650 0.291912 0.945321 O\n0.077571 0.944580 0.298212 O\n0.916352 0.054676 0.708086 O\n0.920996 0.806870 0.926793 O\n0.064673 0.194914 0.074739 O\n0.579005 0.073207 0.193130 O\n0.435324 0.925262 0.805084 O\n0.908728 0.587200 0.193205 O\n0.113301 0.432900 0.818635 O\n0.591264 0.806795 0.412804 O\n0.386701 0.181364 0.567098 O\n0.564842 0.590668 0.695963 O\n0.415311 0.400163 0.307857 O\n0.935159 0.304037 0.409332 O\n0.084688 0.692145 0.599838 O\n",
"nsites": 25,
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"elements": [
"Mg",
"Cr",
"Cu",
"W",
"O"
],
"chemical_system": "Cr-Cu-Mg-O-W",
"density": 7.233999348868478,
"density_atomic": 0.0873561775684537,
"volume": 286.1846831657624,
"volume_molar": 6.893777781520894,
"formula_full": "Mg1 Cr2 Cu2 W4 O16",
"formula_reduced": "MgCr2Cu2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.88225371,
"energy_per_atom": -8.3552901484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -176.14025371,
"band_gap": 0.2461999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9972059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.956000Z",
"spacegroup": 5
},
{
"id": "mp-1233924",
"created_at": "2022-09-04T14:47:06.174355Z",
"structure_string": "Mg1 Cr2 Cu2 W4 O16\n1.0\n0.051189 -0.000001 -5.104976\n-4.858205 -5.759684 0.080709\n-4.858198 5.759680 0.080710\nMg Cr Cu W O\n1 2 2 4 16\ndirect\n0.749998 0.550336 0.449664 Mg\n0.749982 0.815449 0.184546 Cr\n0.250013 0.180917 0.819089 Cr\n0.749999 0.324172 0.675826 Cu\n0.249991 0.680427 0.319568 Cu\n0.752226 0.307430 0.137985 W\n0.243424 0.672708 0.838735 W\n0.747776 0.862016 0.692570 W\n0.256577 0.161263 0.327293 W\n0.417374 0.700242 0.060557 O\n0.586036 0.294645 0.918061 O\n0.082625 0.939447 0.299759 O\n0.913969 0.081937 0.705355 O\n0.917153 0.803528 0.930110 O\n0.104660 0.192183 0.071544 O\n0.582849 0.069890 0.196472 O\n0.395343 0.928457 0.807818 O\n0.895454 0.565773 0.198267 O\n0.117595 0.436195 0.817009 O\n0.604542 0.801732 0.434226 O\n0.382410 0.182992 0.563807 O\n0.555329 0.603661 0.695585 O\n0.459316 0.398588 0.304832 O\n0.944675 0.304417 0.396340 O\n0.040686 0.695167 0.601411 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Cu",
"W",
"O"
],
"chemical_system": "Cr-Cu-Mg-O-W",
"density": 7.247687737555925,
"density_atomic": 0.08752147552538446,
"volume": 285.6441787564365,
"volume_molar": 6.880757806983448,
"formula_full": "Mg1 Cr2 Cu2 W4 O16",
"formula_reduced": "MgCr2Cu2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -209.40389126,
"energy_per_atom": -8.3761556504,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.66189126,
"band_gap": 0.1687999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.974000Z",
"spacegroup": 5
},
{
"id": "mp-1210937",
"created_at": "2022-09-04T14:45:07.015859Z",
"structure_string": "Mg2 Cr2 H6 C4 O12\n1.0\n6.856362 -0.474326 1.698639\n1.676831 6.602150 1.010785\n0.205638 -0.011941 7.992342\nMg Cr H C O\n2 2 6 4 12\ndirect\n0.435034 0.330418 0.333159 Mg\n0.564966 0.669582 0.666841 Mg\n0.125922 0.639521 0.003405 Cr\n0.874078 0.360479 0.996595 Cr\n0.141095 0.690940 0.412957 H\n0.858905 0.309060 0.587043 H\n0.723650 0.069132 0.345242 H\n0.276350 0.930868 0.654758 H\n0.270219 0.800882 0.997618 H\n0.729781 0.199118 0.002382 H\n0.279442 0.396652 0.722842 C\n0.720558 0.603348 0.277158 C\n0.183572 0.247412 0.209977 C\n0.816428 0.752588 0.790023 C\n0.121651 0.328154 0.803056 O\n0.878349 0.671846 0.196944 O\n0.245082 0.426705 0.167721 O\n0.754918 0.573295 0.832279 O\n0.391291 0.336908 0.581238 O\n0.608709 0.663092 0.418762 O\n0.039128 0.211140 0.158956 O\n0.960872 0.788860 0.841044 O\n0.280632 0.123533 0.306166 O\n0.719368 0.876467 0.693834 O\n0.667503 0.463188 0.208683 O\n0.332497 0.536812 0.791317 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-Mg-O",
"density": 1.8098809670082467,
"density_atomic": 0.07107942206124063,
"volume": 365.7880051078484,
"volume_molar": 8.472410981073317,
"formula_full": "Mg2 Cr2 H6 C4 O12",
"formula_reduced": "MgCrH3(CO3)2",
"formula_anonymous": "ABC2D3E6",
"energy": -169.93595769,
"energy_per_atom": -6.535998372692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.61995769,
"band_gap": 2.0763,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.922000Z",
"spacegroup": 2
},
{
"id": "mp-1234343",
"created_at": "2022-09-04T14:40:12.268181Z",
"structure_string": "Mg1 Cr4 Hg4 H4 O18\n1.0\n5.081347 2.851508 -3.225543\n-4.969028 2.528831 3.129995\n0.608585 -0.270836 16.299807\nMg Cr Hg H O\n1 4 4 4 18\ndirect\n0.681261 0.757186 0.453240 Mg\n0.762425 0.357261 0.617195 Cr\n0.356978 0.756202 0.906544 Cr\n0.138350 0.543518 0.391779 Cr\n0.651024 0.258774 0.089430 Cr\n0.005555 0.006089 0.651424 Hg\n0.958348 0.955026 0.882920 Hg\n0.242854 0.136790 0.378169 Hg\n0.047649 0.053867 0.113153 Hg\n0.579730 0.431994 0.798178 H\n0.414621 0.560406 0.726918 H\n0.409308 0.574235 0.213732 H\n0.649283 0.536563 0.264205 H\n0.036669 0.316283 0.675014 O\n0.232644 0.970073 0.845352 O\n0.986953 0.732910 0.329315 O\n0.785233 0.058068 0.147301 O\n0.523671 0.175650 0.672894 O\n0.210948 0.525722 0.845980 O\n0.362401 0.643466 0.334699 O\n0.794554 0.487289 0.150354 O\n0.918564 0.734993 0.588426 O\n0.710512 0.969266 0.923558 O\n0.922598 0.171691 0.408912 O\n0.296818 0.035321 0.076377 O\n0.625236 0.364505 0.493493 O\n0.285006 0.587746 0.009217 O\n0.358432 0.637802 0.495320 O\n0.711948 0.429335 0.984666 O\n0.605827 0.614441 0.758765 O\n0.444603 0.427528 0.238052 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Hg",
"H",
"O"
],
"chemical_system": "Cr-H-Hg-Mg-O",
"density": 4.887182810880454,
"density_atomic": 0.06877144578186753,
"volume": 450.7684788004493,
"volume_molar": 8.756745901636716,
"formula_full": "Mg1 Cr4 Hg4 H4 O18",
"formula_reduced": "MgCr4Hg4(H2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -186.12900107,
"energy_per_atom": -6.00416132483871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.76700107,
"band_gap": 0.7221,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.699000Z",
"spacegroup": 1
},
{
"id": "mp-1233396",
"created_at": "2022-09-04T14:41:46.336008Z",
"structure_string": "Mg1 Cr4 Hg4 H4 O18\n1.0\n4.969563 2.904662 -3.039883\n-4.927731 2.966391 3.147605\n0.237933 0.286754 15.282512\nMg Cr Hg H O\n1 4 4 4 18\ndirect\n0.660923 0.604995 0.350425 Mg\n0.746938 0.374260 0.603835 Cr\n0.351915 0.739926 0.914005 Cr\n0.278218 0.673294 0.415890 Cr\n0.627683 0.225240 0.094434 Cr\n0.944143 0.967427 0.626328 Hg\n0.920473 0.965149 0.855328 Hg\n0.117205 0.092078 0.412556 Hg\n0.020296 0.028192 0.111040 Hg\n0.557280 0.411915 0.793265 H\n0.423676 0.578288 0.710199 H\n0.400807 0.537375 0.168347 H\n0.575776 0.403643 0.220356 H\n0.952490 0.218419 0.675939 O\n0.234326 0.958703 0.845858 O\n0.047339 0.807153 0.359014 O\n0.758243 0.011080 0.158300 O\n0.516302 0.212769 0.664531 O\n0.220305 0.530288 0.852645 O\n0.460871 0.763854 0.338076 O\n0.746574 0.417080 0.163714 O\n0.962786 0.718766 0.585117 O\n0.692114 0.925807 0.931238 O\n0.033227 0.331542 0.428514 O\n0.289321 0.037682 0.071324 O\n0.604142 0.327145 0.481849 O\n0.283155 0.576001 0.027392 O\n0.435186 0.702503 0.530338 O\n0.711894 0.408300 0.987068 O\n0.591496 0.595229 0.757737 O\n0.464895 0.435896 0.236168 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Hg",
"H",
"O"
],
"chemical_system": "Cr-H-Hg-Mg-O",
"density": 4.915570762433981,
"density_atomic": 0.06917091528130496,
"volume": 448.16524219650546,
"volume_molar": 8.70617474918338,
"formula_full": "Mg1 Cr4 Hg4 H4 O18",
"formula_reduced": "MgCr4Hg4(H2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -186.49570763,
"energy_per_atom": -6.015990568709677,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.13370763,
"band_gap": 0.4208999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.939000Z",
"spacegroup": 1
},
{
"id": "mp-1233221",
"created_at": "2022-09-04T14:45:11.772277Z",
"structure_string": "Mg1 Cr4 Hg4 H4 O18\n1.0\n5.071962 2.952078 -3.188186\n-4.990360 2.667689 3.069542\n0.267184 -0.334683 15.492908\nMg Cr Hg H O\n1 4 4 4 18\ndirect\n0.681471 0.303907 0.363637 Mg\n0.732185 0.325519 0.595720 Cr\n0.362681 0.744827 0.904973 Cr\n0.277059 0.664870 0.417124 Cr\n0.664033 0.241191 0.095075 Cr\n0.949405 0.935130 0.631263 Hg\n0.935703 0.962320 0.855617 Hg\n0.039982 0.004218 0.404760 Hg\n0.056444 0.054625 0.105574 Hg\n0.543032 0.392570 0.797301 H\n0.404123 0.549436 0.716843 H\n0.308272 0.458685 0.240948 H\n0.565260 0.655533 0.201883 H\n0.970683 0.215347 0.671010 O\n0.242676 0.959966 0.843507 O\n0.992667 0.696305 0.375352 O\n0.791043 0.023804 0.153143 O\n0.523838 0.164351 0.662228 O\n0.213637 0.521371 0.839980 O\n0.467752 0.919519 0.336867 O\n0.806297 0.450055 0.165839 O\n0.948462 0.692246 0.578656 O\n0.708588 0.943510 0.922537 O\n0.022832 0.315690 0.397423 O\n0.320614 0.042863 0.074820 O\n0.575103 0.248972 0.477386 O\n0.302570 0.579434 0.014992 O\n0.419523 0.649403 0.536319 O\n0.734648 0.421122 0.988836 O\n0.582406 0.577756 0.757265 O\n0.457013 0.465455 0.239790 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Hg",
"H",
"O"
],
"chemical_system": "Cr-H-Hg-Mg-O",
"density": 4.979120843548674,
"density_atomic": 0.07006517913983762,
"volume": 442.4451686354719,
"volume_molar": 8.595055110015318,
"formula_full": "Mg1 Cr4 Hg4 H4 O18",
"formula_reduced": "MgCr4Hg4(H2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -186.89800198,
"energy_per_atom": -6.0289678058064515,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -166.53600198,
"band_gap": 0.4843999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.688000Z",
"spacegroup": 1
},
{
"id": "mp-1234676",
"created_at": "2022-09-04T14:46:54.868409Z",
"structure_string": "Mg1 Cr4 Hg4 H4 O18\n1.0\n4.974507 2.853647 -2.969955\n-5.119574 2.883922 2.777265\n0.993907 -0.576157 15.368952\nMg Cr Hg H O\n1 4 4 4 18\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.719183 0.273993 0.620285 Cr\n0.345917 0.726538 0.908009 Cr\n0.280817 0.726007 0.379715 Cr\n0.654083 0.273462 0.091991 Cr\n0.953260 0.898072 0.625785 Hg\n0.940822 0.911098 0.886849 Hg\n0.046740 0.101928 0.374215 Hg\n0.059178 0.088902 0.113151 Hg\n0.573262 0.419510 0.767962 H\n0.402112 0.543099 0.729685 H\n0.426738 0.580490 0.232038 H\n0.597888 0.456901 0.270315 H\n0.985600 0.231004 0.627336 O\n0.203249 0.913673 0.842887 O\n0.014400 0.768996 0.372664 O\n0.796751 0.086327 0.157113 O\n0.577241 0.149243 0.707203 O\n0.226143 0.505120 0.845130 O\n0.422759 0.850757 0.292797 O\n0.773857 0.494880 0.154870 O\n0.992024 0.623257 0.610774 O\n0.697512 0.930725 0.933320 O\n0.007976 0.376743 0.389226 O\n0.302488 0.069275 0.066680 O\n0.545412 0.253174 0.503839 O\n0.273558 0.585107 0.010296 O\n0.454588 0.746826 0.496161 O\n0.726442 0.414893 0.989704 O\n0.588262 0.588368 0.745960 O\n0.411738 0.411632 0.254040 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Hg",
"H",
"O"
],
"chemical_system": "Cr-H-Hg-Mg-O",
"density": 4.782804587244501,
"density_atomic": 0.06730265657848303,
"volume": 460.6058895141867,
"volume_molar": 8.947850004965936,
"formula_full": "Mg1 Cr4 Hg4 H4 O18",
"formula_reduced": "MgCr4Hg4(H2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -185.62007068,
"energy_per_atom": -5.987744215483871,
"energy_above_hull": null,
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"energy_uncorrected": -165.25807068,
"band_gap": 1.7727,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.318000Z",
"spacegroup": 2
},
{
"id": "mp-1333330",
"created_at": "2022-09-04T14:45:16.788210Z",
"structure_string": "Mg4 Cr4 Ni4 P8 O36\n1.0\n6.274368 0.000000 0.000000\n0.000000 7.427145 0.000000\n0.000000 0.000000 14.052585\nMg Cr Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.428405 0.275650 Mg\n0.250000 0.071595 0.775650 Mg\n0.750000 0.571595 0.724350 Mg\n0.750000 0.928405 0.224350 Mg\n0.250000 0.856706 0.382993 Cr\n0.750000 0.143294 0.617007 Cr\n0.750000 0.356706 0.117007 Cr\n0.250000 0.643294 0.882993 Cr\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.853815 0.432046 P\n0.250000 0.146185 0.567954 P\n0.250000 0.353815 0.067954 P\n0.750000 0.646185 0.932046 P\n0.250000 0.884518 0.195921 P\n0.750000 0.115482 0.804079 P\n0.750000 0.384518 0.304079 P\n0.250000 0.615482 0.695921 P\n0.538442 0.110842 0.861004 O\n0.038442 0.889158 0.138996 O\n0.461558 0.610842 0.638996 O\n0.961558 0.389158 0.361004 O\n0.461558 0.889158 0.138996 O\n0.961558 0.110842 0.861004 O\n0.538442 0.389158 0.361004 O\n0.038442 0.610842 0.638996 O\n0.750000 0.835860 0.977196 O\n0.250000 0.164140 0.022804 O\n0.250000 0.335860 0.522804 O\n0.750000 0.664140 0.477196 O\n0.250000 0.648059 0.443965 O\n0.750000 0.351941 0.556035 O\n0.750000 0.148059 0.056035 O\n0.250000 0.851941 0.943965 O\n0.250000 0.708774 0.260058 O\n0.750000 0.291226 0.739942 O\n0.750000 0.208774 0.239942 O\n0.250000 0.791226 0.760058 O\n0.937672 0.624366 0.861711 O\n0.437672 0.375634 0.138289 O\n0.062328 0.124366 0.638289 O\n0.562328 0.875634 0.361711 O\n0.062328 0.375634 0.138289 O\n0.562328 0.624366 0.861711 O\n0.937672 0.875634 0.361711 O\n0.437672 0.124366 0.638289 O\n0.250000 0.468294 0.773599 O\n0.750000 0.531706 0.226401 O\n0.750000 0.968294 0.726401 O\n0.250000 0.031706 0.273599 O\n0.250000 0.493629 0.988760 O\n0.750000 0.506371 0.011240 O\n0.750000 0.993629 0.511240 O\n0.250000 0.006371 0.488760 O\n",
"nsites": 56,
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"elements": [
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"Cr",
"Ni",
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"O"
],
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{
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{
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],
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"formula_full": "Mg1 Cr3 Se3 S3 O24",
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{
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"structure_string": "Mg1 Cr3 Se2 S4 O24\n1.0\n8.414885 0.000000 0.000000\n4.205993 7.306237 0.000000\n4.143539 2.406498 7.546825\nMg Cr Se S O\n1 3 2 4 24\ndirect\n0.850438 0.861509 0.432747 Mg\n0.639840 0.646543 0.071272 Cr\n0.355868 0.348537 0.935553 Cr\n0.157078 0.153989 0.545558 Cr\n0.745857 0.462789 0.745077 Se\n0.044075 0.747356 0.747117 Se\n0.529346 0.962372 0.251375 S\n0.961371 0.260054 0.251011 S\n0.256039 0.532270 0.247483 S\n0.462696 0.039881 0.750123 S\n0.880329 0.705765 0.944515 O\n0.482165 0.886042 0.920059 O\n0.662947 0.988601 0.290226 O\n0.337752 0.983901 0.394900 O\n0.013578 0.978217 0.699227 O\n0.701686 0.670474 0.590760 O\n0.701139 0.474116 0.943203 O\n0.602942 0.767369 0.239559 O\n0.981249 0.317872 0.698687 O\n0.263548 0.608322 0.768189 O\n0.617916 0.346759 0.770977 O\n0.024375 0.707204 0.594612 O\n0.987008 0.289061 0.392545 O\n0.387537 0.610767 0.232456 O\n0.766551 0.395678 0.238426 O\n0.057755 0.663523 0.290518 O\n0.366802 0.230217 0.779788 O\n0.311126 0.499183 0.078529 O\n0.290380 0.338977 0.389819 O\n0.980372 0.063183 0.295522 O\n0.647197 0.025651 0.611345 O\n0.329074 0.019048 0.697698 O\n0.498231 0.103509 0.081140 O\n0.105734 0.311259 0.079984 O\n",
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"formula_full": "Mg1 Cr3 Se2 S4 O24",
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{
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"structure_string": "Mg1 Cu4 H8 C2 O10\n1.0\n5.907239 0.052791 -2.227326\n-0.052525 6.188926 -0.323611\n-0.731298 -0.382581 7.677934\nMg Cu H C O\n1 4 8 2 10\ndirect\n0.689222 0.478415 0.884098 Mg\n0.982870 0.021958 0.033678 Cu\n0.156788 0.503945 0.935511 Cu\n0.481768 0.802880 0.037479 Cu\n0.489410 0.266338 0.080506 Cu\n0.360190 0.856004 0.553663 H\n0.607856 0.251425 0.404463 H\n0.835844 0.772853 0.728877 H\n0.069733 0.417476 0.201464 H\n0.812294 0.564140 0.260741 H\n0.164650 0.040488 0.808157 H\n0.826976 0.030395 0.287901 H\n0.242302 0.572403 0.658029 H\n0.249383 0.760744 0.412596 C\n0.723872 0.183282 0.543991 C\n0.252574 0.819851 0.262589 O\n0.679158 0.242105 0.686492 O\n0.869468 0.725741 0.855100 O\n0.015114 0.350199 0.065934 O\n0.130714 0.598961 0.420600 O\n0.882257 0.056566 0.543593 O\n0.657261 0.542528 0.145902 O\n0.251122 0.035258 0.950113 O\n0.747146 0.027888 0.143688 O\n0.342860 0.554784 0.798540 O\n",
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]
}