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{
"id": "mp-1215271",
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{
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{
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{
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"structure_string": "Zn1 Cd2 N2\n1.0\n0.000000 -3.435202 0.000000\n-3.435478 0.000000 0.000000\n1.717739 1.717600 -6.458819\nZn Cd N\n1 2 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.834901 0.834901 0.169802 Cd\n0.165099 0.165099 0.830198 Cd\n0.355891 0.355891 0.211782 N\n0.644109 0.644109 0.788218 N\n",
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{
"id": "mp-1216479",
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"structure_string": "V4 H12 O16\n1.0\n-3.709417 3.709417 5.273052\n3.709417 -3.709417 5.273052\n3.709417 3.709417 -5.273052\nV H O\n4 12 16\ndirect\n0.243698 0.493961 0.250263 V\n0.243698 0.993436 0.749737 V\n0.743436 0.493698 0.249737 V\n0.243961 0.493698 0.750263 V\n0.417948 0.339685 0.509767 H\n0.829918 0.908180 0.490233 H\n0.834096 0.334096 0.500000 H\n0.403610 0.903610 0.500000 H\n0.417948 0.908180 0.078262 H\n0.829918 0.339685 0.921738 H\n0.089685 0.667948 0.009767 H\n0.658180 0.079918 0.990233 H\n0.653610 0.653610 0.000000 H\n0.084096 0.084096 0.000000 H\n0.089685 0.079918 0.421738 H\n0.658180 0.667948 0.578262 H\n0.313585 0.426794 0.501118 O\n0.925675 0.812467 0.498882 O\n0.926893 0.426893 0.500000 O\n0.310646 0.810646 0.500000 O\n0.313585 0.812467 0.886792 O\n0.925675 0.426794 0.113208 O\n0.176794 0.563585 0.001118 O\n0.562467 0.175675 0.998882 O\n0.560646 0.560646 0.000000 O\n0.176893 0.176893 0.000000 O\n0.176794 0.175675 0.613208 O\n0.562467 0.563585 0.386792 O\n0.625453 0.216586 0.591133 O\n0.625453 0.034319 0.408867 O\n0.784319 0.875453 0.908867 O\n0.966586 0.875453 0.091133 O\n",
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"formula_full": "V4 H12 O16",
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"spacegroup": 109
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{
"id": "mp-1183159",
"created_at": "2022-09-04T14:44:20.660644Z",
"structure_string": "Al1 Au1 O3\n1.0\n3.761330 0.000000 0.000000\n0.000000 3.761330 0.000000\n0.000000 0.000000 3.761330\nAl Au O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
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{
"id": "mp-1194914",
"created_at": "2022-09-04T14:44:20.603973Z",
"structure_string": "Ba14 V12 Co2 Cl8 O42\n1.0\n5.382244 -8.516678 0.000000\n5.382244 8.516678 0.000000\n0.000000 0.000000 15.033496\nBa V Co Cl O\n14 12 2 8 42\ndirect\n0.544765 0.846762 0.250000 Ba\n0.153238 0.455235 0.750000 Ba\n0.455235 0.153238 0.750000 Ba\n0.846762 0.544765 0.250000 Ba\n0.545420 0.836822 0.960482 Ba\n0.163178 0.454580 0.039518 Ba\n0.545420 0.836822 0.539518 Ba\n0.163178 0.454580 0.460482 Ba\n0.454580 0.163178 0.039518 Ba\n0.836822 0.545420 0.960482 Ba\n0.454580 0.163178 0.460482 Ba\n0.836822 0.545420 0.539518 Ba\n0.865937 0.865937 0.750000 Ba\n0.134063 0.134063 0.250000 Ba\n0.492639 0.492639 0.137536 V\n0.507361 0.507361 0.862464 V\n0.492639 0.492639 0.362464 V\n0.507361 0.507361 0.637536 V\n0.825737 0.168203 0.868570 V\n0.831797 0.174263 0.131430 V\n0.825737 0.168203 0.631430 V\n0.831797 0.174263 0.368570 V\n0.174263 0.831797 0.131430 V\n0.168203 0.825737 0.868570 V\n0.174263 0.831797 0.368570 V\n0.168203 0.825737 0.631430 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.816702 0.816702 0.110810 Cl\n0.183298 0.183298 0.889190 Cl\n0.816702 0.816702 0.389190 Cl\n0.183298 0.183298 0.610810 Cl\n0.509514 0.841148 0.750000 Cl\n0.158852 0.490486 0.250000 Cl\n0.490486 0.158852 0.250000 Cl\n0.841148 0.509514 0.750000 Cl\n0.558156 0.558156 0.250000 O\n0.441844 0.441844 0.750000 O\n0.333281 0.333281 0.126790 O\n0.666719 0.666719 0.873210 O\n0.333281 0.333281 0.373210 O\n0.666719 0.666719 0.626790 O\n0.945694 0.332606 0.911998 O\n0.667394 0.054306 0.088002 O\n0.945694 0.332606 0.588002 O\n0.667394 0.054306 0.411998 O\n0.054306 0.667394 0.088002 O\n0.332606 0.945694 0.911998 O\n0.054306 0.667394 0.411998 O\n0.332606 0.945694 0.588002 O\n0.874806 0.167761 0.750000 O\n0.832239 0.125194 0.250000 O\n0.125194 0.832239 0.250000 O\n0.167761 0.874806 0.750000 O\n0.837623 0.014056 0.914809 O\n0.985944 0.162377 0.085191 O\n0.837623 0.014056 0.585191 O\n0.985944 0.162377 0.414809 O\n0.162377 0.985944 0.085191 O\n0.014056 0.837623 0.914809 O\n0.162377 0.985944 0.414809 O\n0.014056 0.837623 0.585191 O\n0.650204 0.145083 0.884015 O\n0.854917 0.349796 0.115985 O\n0.650204 0.145083 0.615985 O\n0.854917 0.349796 0.384015 O\n0.349796 0.854917 0.115985 O\n0.145083 0.650204 0.884015 O\n0.349796 0.854917 0.384015 O\n0.145083 0.650204 0.615985 O\n0.460196 0.630453 0.091050 O\n0.369547 0.539804 0.908950 O\n0.460196 0.630453 0.408950 O\n0.369547 0.539804 0.591050 O\n0.539804 0.369547 0.908950 O\n0.630453 0.460196 0.091050 O\n0.539804 0.369547 0.591050 O\n0.630453 0.460196 0.408950 O\n",
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{
"id": "mp-1232037",
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"structure_string": "La4 Mg2 Se8\n1.0\n-4.412531 4.412531 4.684417\n4.412531 -4.412531 4.684417\n4.412531 4.412531 -4.684417\nLa Mg Se\n4 2 8\ndirect\n0.875000 0.757675 0.382675 La\n0.507675 0.125000 0.882675 La\n0.375000 0.492325 0.617325 La\n0.242325 0.625000 0.117325 La\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506335 0.375325 0.267676 Se\n0.761341 0.493665 0.868990 Se\n0.107649 0.238659 0.732324 Se\n0.624675 0.892351 0.131010 Se\n0.243665 0.011341 0.368990 Se\n0.988659 0.357649 0.232324 Se\n0.642351 0.874675 0.631010 Se\n0.125325 0.756335 0.767676 Se\n",
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{
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"structure_string": "Sm2 Sb4 Au2\n1.0\n4.423053 0.000000 0.000000\n0.000000 4.423053 0.000000\n0.000000 0.000000 10.280457\nSm Sb Au\n2 4 2\ndirect\n0.000000 0.500000 0.754812 Sm\n0.500000 0.000000 0.245188 Sm\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.318745 Sb\n0.500000 0.000000 0.681255 Sb\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n",
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{
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"structure_string": "Mg4 Co4 P8 O28\n1.0\n0.575424 -0.226949 7.052982\n6.907740 5.600773 -3.516731\n-5.809983 5.680221 1.814389\nMg Co P O\n4 4 8 28\ndirect\n0.687366 0.571939 0.733436 Mg\n0.187634 0.071395 0.233673 Mg\n0.312134 0.427863 0.266422 Mg\n0.812571 0.928465 0.766116 Mg\n0.696711 0.885347 0.199093 Co\n0.803417 0.615540 0.299899 Co\n0.196899 0.384358 0.700015 Co\n0.303788 0.115036 0.799813 Co\n0.961294 0.203808 0.026281 P\n0.461582 0.703969 0.526381 P\n0.038431 0.796175 0.973912 P\n0.538821 0.296004 0.473433 P\n0.333120 0.638666 0.004089 P\n0.834202 0.138989 0.503663 P\n0.666379 0.361303 0.996002 P\n0.166310 0.860904 0.496243 P\n0.162390 0.680144 0.925066 O\n0.663979 0.180726 0.424220 O\n0.837027 0.319697 0.075067 O\n0.336488 0.819389 0.576066 O\n0.817194 0.042046 0.010216 O\n0.318434 0.541971 0.510043 O\n0.182205 0.957938 0.989810 O\n0.681844 0.458033 0.489925 O\n0.768014 0.436382 0.848015 O\n0.268315 0.935892 0.348323 O\n0.231487 0.563226 0.151839 O\n0.732328 0.064386 0.651903 O\n0.607710 0.470904 0.142427 O\n0.107314 0.970721 0.642319 O\n0.392282 0.529503 0.857446 O\n0.892822 0.029093 0.357682 O\n0.897563 0.759890 0.837769 O\n0.398470 0.259508 0.336828 O\n0.101605 0.239876 0.162760 O\n0.601972 0.740463 0.663018 O\n0.917183 0.771671 0.140836 O\n0.417051 0.270637 0.639995 O\n0.082947 0.228422 0.859593 O\n0.583374 0.729457 0.359950 O\n0.492495 0.218440 0.966353 O\n0.992725 0.717830 0.466258 O\n0.506130 0.781928 0.034365 O\n0.007989 0.282064 0.533438 O\n",
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{
"id": "mp-1185556",
"created_at": "2022-09-04T14:44:21.549985Z",
"structure_string": "Mg149 H1\n1.0\n13.810616 -7.973567 0.000000\n0.000000 15.947135 -0.000000\n0.000000 0.000000 15.645156\nMg H\n149 1\ndirect\n0.804267 0.000787 -0.000000 Mg\n0.196520 0.000787 -0.000000 Mg\n0.196520 0.195732 -0.000000 Mg\n0.999213 0.195733 -0.000000 Mg\n0.399072 0.199536 -0.000000 Mg\n0.800464 0.199536 -0.000000 Mg\n0.599948 0.199896 -0.000000 Mg\n0.199351 0.398703 -0.000000 Mg\n0.000242 0.399642 -0.000000 Mg\n0.399400 0.399643 -0.000000 Mg\n0.800104 0.400052 -0.000000 Mg\n0.599948 0.400052 -0.000000 Mg\n0.200181 0.600090 -0.000000 Mg\n0.399909 0.600090 -0.000000 Mg\n0.000242 0.600599 -0.000000 Mg\n0.600357 0.600600 -0.000000 Mg\n0.800464 0.600929 -0.000000 Mg\n0.399909 0.799819 -0.000000 Mg\n0.601298 0.800649 -0.000000 Mg\n0.199351 0.800649 -0.000000 Mg\n0.804267 0.803480 -0.000000 Mg\n0.999213 0.803481 -0.000000 Mg\n0.600357 0.999757 -0.000000 Mg\n0.399400 0.999757 -0.000000 Mg\n0.065095 0.130188 0.162793 Mg\n0.065095 0.934905 0.162793 Mg\n0.869812 0.934905 0.162793 Mg\n0.265834 0.332446 0.166151 Mg\n0.066612 0.332446 0.166151 Mg\n0.066612 0.734165 0.166151 Mg\n0.667554 0.734165 0.166151 Mg\n0.667554 0.933388 0.166151 Mg\n0.265834 0.933388 0.166151 Mg\n0.666667 0.333333 0.166378 Mg\n0.666899 0.133117 0.166402 Mg\n0.466218 0.133118 0.166402 Mg\n0.866882 0.333100 0.166402 Mg\n0.466218 0.333101 0.166402 Mg\n0.866882 0.533782 0.166402 Mg\n0.666899 0.533782 0.166402 Mg\n0.867100 0.132900 0.166443 Mg\n0.265799 0.132900 0.166443 Mg\n0.867100 0.734201 0.166443 Mg\n0.266442 0.532883 0.166451 Mg\n0.467117 0.733558 0.166451 Mg\n0.266442 0.733559 0.166451 Mg\n0.066659 0.533330 0.166637 Mg\n0.466670 0.533330 0.166637 Mg\n0.466670 0.933340 0.166637 Mg\n0.000000 -0.000000 0.330882 Mg\n0.199526 0.999697 0.332946 Mg\n0.800172 0.999698 0.332946 Mg\n0.000303 0.199829 0.332946 Mg\n0.199526 0.199829 0.332946 Mg\n0.800172 0.800474 0.332946 Mg\n0.000303 0.800474 0.332946 Mg\n0.599994 0.199988 0.333043 Mg\n0.800012 0.400006 0.333043 Mg\n0.599994 0.400007 0.333043 Mg\n0.800203 0.199797 0.333086 Mg\n0.399595 0.199797 0.333086 Mg\n0.800203 0.600405 0.333086 Mg\n0.399923 0.999958 0.333240 Mg\n0.600036 0.999958 0.333240 Mg\n0.000042 0.399964 0.333240 Mg\n0.399923 0.399965 0.333240 Mg\n0.000042 0.600077 0.333240 Mg\n0.600036 0.600077 0.333240 Mg\n0.200002 0.400003 0.333149 Mg\n0.599997 0.799998 0.333149 Mg\n0.200002 0.799999 0.333149 Mg\n0.200035 0.600017 0.333424 Mg\n0.399982 0.600017 0.333424 Mg\n0.399982 0.799965 0.333424 Mg\n0.066413 0.132825 0.500000 Mg\n0.266613 0.133307 0.500000 Mg\n0.866693 0.133307 0.500000 Mg\n0.666701 0.133620 0.500000 Mg\n0.466919 0.133620 0.500000 Mg\n0.066553 0.333128 0.500000 Mg\n0.266575 0.333128 0.500000 Mg\n0.866379 0.333298 0.500000 Mg\n0.466919 0.333298 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666701 0.533081 0.500000 Mg\n0.866379 0.533081 0.500000 Mg\n0.066441 0.533221 0.500000 Mg\n0.466779 0.533221 0.500000 Mg\n0.266546 0.533093 0.500000 Mg\n0.866693 0.733387 0.500000 Mg\n0.066553 0.733424 0.500000 Mg\n0.666871 0.733425 0.500000 Mg\n0.466907 0.733454 0.500000 Mg\n0.266546 0.733454 0.500000 Mg\n0.666871 0.933446 0.500000 Mg\n0.266575 0.933446 0.500000 Mg\n0.867175 0.933587 0.500000 Mg\n0.066413 0.933587 0.500000 Mg\n0.466779 0.933559 0.500000 Mg\n0.200035 0.600017 0.666576 Mg\n0.399982 0.600017 0.666576 Mg\n0.399982 0.799965 0.666576 Mg\n0.200002 0.400003 0.666852 Mg\n0.599997 0.799998 0.666852 Mg\n0.200002 0.799999 0.666852 Mg\n0.399923 0.999958 0.666760 Mg\n0.600036 0.999958 0.666760 Mg\n0.000042 0.399964 0.666760 Mg\n0.399923 0.399965 0.666760 Mg\n0.000042 0.600077 0.666760 Mg\n0.600036 0.600077 0.666760 Mg\n0.800203 0.199797 0.666914 Mg\n0.399595 0.199797 0.666914 Mg\n0.800203 0.600405 0.666914 Mg\n0.599994 0.199988 0.666956 Mg\n0.800012 0.400006 0.666956 Mg\n0.599994 0.400007 0.666956 Mg\n0.199526 0.999697 0.667054 Mg\n0.800172 0.999698 0.667054 Mg\n0.000303 0.199829 0.667054 Mg\n0.199526 0.199829 0.667054 Mg\n0.800172 0.800474 0.667054 Mg\n0.000303 0.800474 0.667054 Mg\n0.000000 -0.000000 0.669118 Mg\n0.066659 0.533330 0.833363 Mg\n0.466670 0.533330 0.833363 Mg\n0.466670 0.933340 0.833363 Mg\n0.266442 0.532883 0.833549 Mg\n0.467117 0.733558 0.833549 Mg\n0.266442 0.733559 0.833549 Mg\n0.867100 0.132900 0.833557 Mg\n0.265799 0.132900 0.833557 Mg\n0.867100 0.734201 0.833557 Mg\n0.666899 0.133117 0.833598 Mg\n0.466218 0.133118 0.833598 Mg\n0.866882 0.333100 0.833598 Mg\n0.466218 0.333101 0.833598 Mg\n0.866882 0.533782 0.833598 Mg\n0.666899 0.533782 0.833598 Mg\n0.666667 0.333333 0.833622 Mg\n0.265834 0.332446 0.833849 Mg\n0.066612 0.332446 0.833849 Mg\n0.066612 0.734165 0.833849 Mg\n0.667554 0.734165 0.833849 Mg\n0.667554 0.933388 0.833849 Mg\n0.265834 0.933388 0.833849 Mg\n0.065095 0.130188 0.837207 Mg\n0.065095 0.934905 0.837207 Mg\n0.869812 0.934905 0.837207 Mg\n0.000000 -0.000000 -0.000000 H\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"H"
],
"chemical_system": "H-Mg",
"density": 1.745726606305597,
"density_atomic": 0.04353270365169663,
"volume": 3445.6853679510423,
"volume_molar": 13.833601533649048,
"formula_full": "Mg149 H1",
"formula_reduced": "Mg149H",
"formula_anonymous": "AB149",
"energy": -244.07139858,
"energy_per_atom": -1.6271426572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.89239858,
"band_gap": 0.0423,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0174215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.232000Z",
"spacegroup": 187
},
{
"id": "mp-1234857",
"created_at": "2022-09-04T14:44:21.551410Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.267889 -0.395201 1.195935\n0.651378 -0.188809 -8.930586\n-1.012957 -12.180854 -0.267812\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.903877 0.300117 0.917332 Mg\n0.449729 0.498740 0.840393 H\n0.998414 0.004772 0.720979 H\n0.515932 0.462083 0.264958 H\n0.038211 0.978816 0.248792 H\n0.402405 0.771364 0.944621 C\n0.854309 0.218366 0.547017 C\n0.749926 0.306123 0.086601 C\n0.077471 0.754141 0.440136 C\n0.583620 0.761712 0.802760 S\n0.041133 0.249135 0.666642 S\n0.491072 0.231901 0.209534 S\n0.944778 0.733762 0.305874 S\n0.627212 0.601664 0.811234 O\n0.133221 0.102657 0.672516 O\n0.397641 0.381842 0.225402 O\n0.882433 0.891950 0.291344 O\n0.838318 0.878215 0.800012 O\n0.257429 0.387012 0.639114 O\n0.275085 0.114831 0.175321 O\n0.697799 0.611712 0.330517 O\n0.422122 0.781427 0.724046 O\n0.841882 0.242339 0.765645 O\n0.601862 0.195148 0.303072 O\n0.151250 0.721477 0.222166 O\n0.397016 0.919783 0.956560 F\n0.753166 0.336792 0.536135 F\n0.849551 0.162158 0.064076 F\n0.156738 0.628796 0.462421 F\n0.153702 0.676606 0.954293 F\n0.664078 0.081363 0.566465 F\n0.946537 0.405252 0.131496 F\n0.282010 0.884912 0.430257 F\n0.521209 0.725940 0.022655 F\n0.025239 0.216721 0.456044 F\n0.270002 0.381107 0.883908 F\n0.891122 0.763547 0.524109 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O-S",
"density": 1.8540393926690422,
"density_atomic": 0.06613942684829534,
"volume": 559.4242611879185,
"volume_molar": 9.105220663331488,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
"formula_anonymous": "AB4C4D4E12F12",
"energy": -212.52753012,
"energy_per_atom": -5.743987300540541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.73953012,
"band_gap": 4.273,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.318000Z",
"spacegroup": 1
}
]
}