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{
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"results": [
{
"id": "mp-1031577",
"created_at": "2022-09-04T14:45:38.502856Z",
"structure_string": "Mg6 Nb1 V1 O8\n1.0\n8.771567 0.000000 0.000000\n0.000000 4.334970 0.000000\n0.000000 0.000000 4.334970\nMg Nb V O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246194 0.000000 0.500000 Mg\n0.753806 0.000000 0.500000 Mg\n0.246194 0.500000 0.000000 Mg\n0.753806 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.000000 V\n0.242614 0.000000 0.000000 O\n0.757386 0.000000 0.000000 O\n0.250851 0.500000 0.500000 O\n0.749149 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Nb",
"V",
"O"
],
"chemical_system": "Mg-Nb-O-V",
"density": 4.2076170350235635,
"density_atomic": 0.09706677598792747,
"volume": 164.8349791898927,
"volume_molar": 6.204121542832529,
"formula_full": "Mg6 Nb1 V1 O8",
"formula_reduced": "Mg6NbVO8",
"formula_anonymous": "ABC6D8",
"energy": -110.23972788,
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"updated_at": "2021-11-28T01:37:16.055000Z",
"spacegroup": 123
},
{
"id": "mp-1233774",
"created_at": "2022-09-04T14:45:38.597586Z",
"structure_string": "Rb4 Mg1 U4 Cr4 O24\n1.0\n7.058392 0.022717 -1.726981\n0.047070 8.380116 0.072509\n0.153018 0.092164 10.465038\nRb Mg U Cr O\n4 1 4 4 24\ndirect\n0.965939 0.762428 0.622615 Rb\n0.040696 0.244975 0.870720 Rb\n0.006815 0.749182 0.196334 Rb\n0.032176 0.240321 0.351012 Rb\n0.844178 0.625536 0.907604 Mg\n0.473954 0.470745 0.676552 U\n0.516525 0.964345 0.832847 U\n0.516283 0.520393 0.317420 U\n0.493254 0.027092 0.176297 U\n0.621399 0.140770 0.558635 Cr\n0.357467 0.642947 0.945002 Cr\n0.401678 0.859441 0.453667 Cr\n0.594824 0.365814 0.039389 Cr\n0.844987 0.131357 0.563474 O\n0.115035 0.630618 0.931238 O\n0.177624 0.878951 0.448524 O\n0.812030 0.439988 0.021244 O\n0.584793 0.204755 0.717936 O\n0.418033 0.702158 0.787623 O\n0.428451 0.793878 0.292774 O\n0.578019 0.294856 0.207332 O\n0.219388 0.435073 0.616611 O\n0.762811 0.860118 0.889503 O\n0.772322 0.561515 0.366387 O\n0.240264 0.086264 0.133166 O\n0.745828 0.974228 0.235550 O\n0.261062 0.481016 0.271053 O\n0.268927 0.027697 0.764701 O\n0.733419 0.524791 0.737975 O\n0.519728 0.577049 0.099142 O\n0.474813 0.062574 0.400802 O\n0.534915 0.343631 0.497256 O\n0.557083 0.932845 0.611040 O\n0.577930 0.140324 0.991643 O\n0.470447 0.652937 0.511510 O\n0.421656 0.861686 0.002513 O\n0.411539 0.420512 0.890408 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"U",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Rb-U",
"density": 5.106699661324512,
"density_atomic": 0.05956622025367076,
"volume": 621.1574251720274,
"volume_molar": 10.10999310406788,
"formula_full": "Rb4 Mg1 U4 Cr4 O24",
"formula_reduced": "Rb4MgU4Cr4O24",
"formula_anonymous": "AB4C4D4E24",
"energy": -311.01334291,
"energy_per_atom": -8.405766024594595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -286.52934291,
"band_gap": 0.9405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.695000Z",
"spacegroup": 1
},
{
"id": "mp-28064",
"created_at": "2022-09-04T14:45:38.716542Z",
"structure_string": "Sb2 S16 Cl6\n1.0\n8.583079 0.000000 0.000000\n-3.080174 8.934196 0.000000\n-3.551924 -2.731429 10.627345\nSb S Cl\n2 16 6\ndirect\n0.801883 0.059860 0.850294 Sb\n0.198117 0.940140 0.149706 Sb\n0.854141 0.507498 0.815696 S\n0.145859 0.492502 0.184304 S\n0.726474 0.425265 0.623810 S\n0.273526 0.574735 0.376190 S\n0.733925 0.211393 0.570697 S\n0.266075 0.788607 0.429303 S\n0.940717 0.235940 0.508857 S\n0.059283 0.764060 0.491143 S\n0.886765 0.344625 0.143372 S\n0.113235 0.655375 0.856628 S\n0.722003 0.464236 0.100072 S\n0.277997 0.535764 0.899928 S\n0.673229 0.532320 0.257390 S\n0.326771 0.467680 0.742610 S\n0.843056 0.758973 0.346629 S\n0.156944 0.241027 0.653371 S\n0.502948 0.042251 0.790122 Cl\n0.497052 0.957749 0.209878 Cl\n0.774735 0.902383 0.998598 Cl\n0.225265 0.097617 0.001402 Cl\n0.752462 0.854365 0.683371 Cl\n0.247538 0.145635 0.316629 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sb",
"S",
"Cl"
],
"chemical_system": "Cl-S-Sb",
"density": 1.9750317780809739,
"density_atomic": 0.02945017477467639,
"volume": 814.9357409123804,
"volume_molar": 20.448573925538525,
"formula_full": "Sb2 S16 Cl6",
"formula_reduced": "SbS8Cl3",
"formula_anonymous": "AB3C8",
"energy": -104.22932855000002,
"energy_per_atom": -4.342888689583334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -92.49732855,
"band_gap": 2.8648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.394000Z",
"spacegroup": 2
},
{
"id": "mp-1196741",
"created_at": "2022-09-04T14:45:38.861582Z",
"structure_string": "K4 U4 H12 S4 O32\n1.0\n0.000000 -8.618669 0.000000\n-7.824169 0.000000 2.836206\n0.405169 0.000000 -11.867581\nK U H S O\n4 4 12 4 32\ndirect\n0.970853 0.053930 0.292882 K\n0.470853 0.946070 0.207118 K\n0.029147 0.946070 0.707118 K\n0.529147 0.053930 0.792882 K\n0.100256 0.578567 0.306549 U\n0.600256 0.421433 0.193451 U\n0.899744 0.421433 0.693451 U\n0.399744 0.578567 0.806549 U\n0.284510 0.875445 0.531359 H\n0.784510 0.124555 0.968641 H\n0.715490 0.124555 0.468641 H\n0.215490 0.875445 0.031359 H\n0.330854 0.681483 0.515292 H\n0.830854 0.318517 0.984708 H\n0.669146 0.318517 0.484708 H\n0.169146 0.681483 0.015292 H\n0.398330 0.643726 0.321961 H\n0.898330 0.356274 0.178039 H\n0.601670 0.356274 0.678039 H\n0.101670 0.643726 0.821961 H\n0.737226 0.800316 0.454054 S\n0.237226 0.199684 0.045946 S\n0.262774 0.199684 0.545946 S\n0.762774 0.800316 0.954054 S\n0.909832 0.772945 0.427395 O\n0.409832 0.227055 0.072605 O\n0.090168 0.227055 0.572605 O\n0.590168 0.772945 0.927395 O\n0.367693 0.522032 0.296503 O\n0.867693 0.477968 0.203497 O\n0.632307 0.477968 0.703497 O\n0.132307 0.522032 0.796503 O\n0.713151 0.866706 0.585096 O\n0.213151 0.133294 0.914904 O\n0.286849 0.133294 0.414904 O\n0.786849 0.866706 0.085096 O\n0.141677 0.750998 0.250529 O\n0.641677 0.249002 0.249471 O\n0.858323 0.249002 0.749471 O\n0.358323 0.750998 0.750529 O\n0.066891 0.404810 0.360484 O\n0.566891 0.595190 0.139516 O\n0.933109 0.595190 0.639516 O\n0.433109 0.404810 0.860484 O\n0.656458 0.629724 0.393886 O\n0.156458 0.370276 0.106114 O\n0.343542 0.370276 0.606114 O\n0.843542 0.629724 0.893886 O\n0.680241 0.922892 0.397902 O\n0.180241 0.077108 0.102098 O\n0.319759 0.077108 0.602098 O\n0.819759 0.922892 0.897902 O\n0.247035 0.750543 0.500612 O\n0.747035 0.249457 0.999388 O\n0.752965 0.249457 0.499388 O\n0.252965 0.750543 0.000612 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"U",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-U",
"density": 3.6994559248382965,
"density_atomic": 0.0708525815015844,
"volume": 790.3734601222361,
"volume_molar": 8.499536124686346,
"formula_full": "K4 U4 H12 S4 O32",
"formula_reduced": "KUH3SO8",
"formula_anonymous": "ABCD3E8",
"energy": -390.55390867,
"energy_per_atom": -6.974176940535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -368.56990867,
"band_gap": 2.0209,
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"is_magnetic": false,
"total_magnetization": 0.0003021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.916000Z",
"spacegroup": 14
},
{
"id": "mp-1212109",
"created_at": "2022-09-04T14:45:38.914809Z",
"structure_string": "Mn12 B4 P4 O40\n1.0\n0.000000 -6.486638 0.000000\n-15.854895 0.000000 0.000000\n0.000000 0.000000 -8.075817\nMn B P O\n12 4 4 40\ndirect\n0.750000 0.497684 0.886677 Mn\n0.250000 0.502316 0.113323 Mn\n0.250000 0.002316 0.386677 Mn\n0.750000 0.997684 0.613323 Mn\n0.507803 0.882996 0.885822 Mn\n0.492197 0.117004 0.114178 Mn\n0.492197 0.617004 0.385822 Mn\n0.007803 0.117004 0.114178 Mn\n0.507803 0.382996 0.614178 Mn\n0.992197 0.882996 0.885822 Mn\n0.992197 0.382996 0.614178 Mn\n0.007803 0.617004 0.385822 Mn\n0.750000 0.689476 0.919635 B\n0.250000 0.310524 0.080365 B\n0.250000 0.810524 0.419635 B\n0.750000 0.189476 0.580365 B\n0.750000 0.949763 0.229702 P\n0.250000 0.050237 0.770298 P\n0.250000 0.550237 0.729702 P\n0.750000 0.449763 0.270298 P\n0.750000 0.915846 0.406017 O\n0.250000 0.084154 0.593983 O\n0.250000 0.584154 0.906017 O\n0.750000 0.415846 0.093983 O\n0.451230 0.995335 0.790927 O\n0.548770 0.004665 0.209073 O\n0.548770 0.504665 0.290927 O\n0.951230 0.004665 0.209073 O\n0.451230 0.495335 0.709073 O\n0.048770 0.995335 0.790927 O\n0.048770 0.495335 0.709073 O\n0.951230 0.504665 0.290927 O\n0.918096 0.740294 0.843253 O\n0.081904 0.259706 0.156747 O\n0.081904 0.759706 0.343253 O\n0.418096 0.259706 0.156747 O\n0.918096 0.240294 0.656747 O\n0.581904 0.740294 0.843253 O\n0.581904 0.240294 0.656747 O\n0.418096 0.759706 0.343253 O\n0.750000 0.383367 0.412965 O\n0.250000 0.616633 0.587035 O\n0.250000 0.116633 0.912965 O\n0.750000 0.883367 0.087035 O\n0.750000 0.641983 0.467297 O\n0.250000 0.358017 0.532703 O\n0.250000 0.858017 0.967297 O\n0.750000 0.141983 0.032703 O\n0.750000 0.617465 0.992861 O\n0.250000 0.382535 0.007139 O\n0.250000 0.882535 0.492861 O\n0.750000 0.117465 0.507139 O\n0.750000 0.894845 0.761765 O\n0.250000 0.105155 0.238235 O\n0.250000 0.605155 0.261765 O\n0.750000 0.394845 0.738235 O\n0.750000 0.740906 0.714204 O\n0.250000 0.259094 0.285796 O\n0.250000 0.759094 0.214204 O\n0.750000 0.240906 0.785796 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-Mn-O-P",
"density": 2.9317277203507666,
"density_atomic": 0.07224066731459688,
"volume": 830.5571118094649,
"volume_molar": 8.336219727559426,
"formula_full": "Mn12 B4 P4 O40",
"formula_reduced": "Mn3BPO10",
"formula_anonymous": "ABC3D10",
"energy": -458.3662759,
"energy_per_atom": -7.6394379316666665,
"energy_above_hull": null,
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"energy_uncorrected": -419.7502759,
"band_gap": 0.8877999999999999,
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"updated_at": "2021-11-28T01:37:05.883000Z",
"spacegroup": 62
},
{
"id": "mp-850918",
"created_at": "2022-09-04T14:45:38.916809Z",
"structure_string": "Li2 Mn5 P4 O16\n1.0\n5.351878 0.000000 0.000000\n-1.739860 8.090721 0.000000\n-0.031504 -3.128507 7.769203\nLi Mn P O\n2 5 4 16\ndirect\n0.608346 0.062380 0.296451 Li\n0.391654 0.937620 0.703549 Li\n0.100630 0.256053 0.784438 Mn\n0.000000 0.000000 0.000000 Mn\n0.644559 0.409252 0.668082 Mn\n0.355441 0.590748 0.331918 Mn\n0.899370 0.743947 0.215562 Mn\n0.131518 0.206704 0.424833 P\n0.619148 0.296656 0.028129 P\n0.380852 0.703344 0.971871 P\n0.868482 0.793296 0.575167 P\n0.330628 0.206868 0.961731 O\n0.756422 0.320412 0.869497 O\n0.079110 0.029881 0.263669 O\n0.874913 0.229759 0.508457 O\n0.319246 0.184328 0.557124 O\n0.735576 0.175250 0.094650 O\n0.351604 0.515098 0.830242 O\n0.262440 0.363706 0.379033 O\n0.737560 0.636294 0.620967 O\n0.648396 0.484902 0.169758 O\n0.264424 0.824750 0.905350 O\n0.680754 0.815672 0.442876 O\n0.125087 0.770241 0.491543 O\n0.920890 0.970119 0.736331 O\n0.243578 0.679588 0.130503 O\n0.669372 0.793132 0.038269 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2995378222076437,
"density_atomic": 0.08025902229547985,
"volume": 336.4107763560512,
"volume_molar": 7.503381660729705,
"formula_full": "Li2 Mn5 P4 O16",
"formula_reduced": "Li2Mn5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy": -219.07419699,
"energy_per_atom": -8.113859147777777,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -199.74219699,
"band_gap": 3.0979999999999994,
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"total_magnetization": 25.0002165,
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"updated_at": "2021-11-28T01:37:07.597000Z",
"spacegroup": 2
},
{
"id": "mp-1211303",
"created_at": "2022-09-04T14:45:38.575202Z",
"structure_string": "K1 Hg5 Br11\n1.0\n7.839484 6.447959 0.000000\n-7.839484 6.447959 0.000000\n0.000000 3.359904 6.130275\nK Hg Br\n1 5 11\ndirect\n0.000000 0.000000 0.000000 K\n0.346557 0.015465 0.316213 Hg\n0.653443 0.984535 0.683787 Hg\n0.984535 0.653443 0.683787 Hg\n0.015465 0.346557 0.316213 Hg\n0.500000 0.500000 0.000000 Hg\n0.647805 0.647805 0.609766 Br\n0.352195 0.352195 0.390234 Br\n0.703912 0.139832 0.301394 Br\n0.296088 0.860168 0.698606 Br\n0.860168 0.296088 0.698606 Br\n0.139832 0.703912 0.301394 Br\n0.000000 0.000000 0.500000 Br\n0.581673 0.830910 0.072963 Br\n0.418327 0.169090 0.927037 Br\n0.169090 0.418327 0.927037 Br\n0.830910 0.581673 0.072963 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
"K",
"Hg",
"Br"
],
"chemical_system": "Br-Hg-K",
"density": 5.1470101344330725,
"density_atomic": 0.0274302157311114,
"volume": 619.7545132945698,
"volume_molar": 21.954405386501126,
"formula_full": "K1 Hg5 Br11",
"formula_reduced": "KHg5Br11",
"formula_anonymous": "AB5C11",
"energy": -36.88533303,
"energy_per_atom": -2.169725472352941,
"energy_above_hull": null,
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"energy_uncorrected": -31.01133303,
"band_gap": 2.1377,
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"updated_at": "2021-11-28T01:37:04.382000Z",
"spacegroup": 12
},
{
"id": "mp-1239226",
"created_at": "2022-09-04T14:45:38.580396Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n6.246450 -0.021716 0.560063\n-0.073961 7.165716 1.099779\n-0.035567 -0.123683 12.379097\nTa Cr Cu S\n2 6 4 16\ndirect\n0.859638 0.299005 0.296347 Ta\n0.216985 0.887052 0.998205 Ta\n0.147898 0.698879 0.704185 Cr\n0.756516 0.118021 0.995344 Cr\n0.362721 0.558352 0.289601 Cr\n0.629240 0.448235 0.710762 Cr\n0.366007 0.043476 0.293820 Cr\n0.624373 0.947624 0.705172 Cr\n0.129276 0.201019 0.699533 Cu\n0.877919 0.801666 0.296568 Cu\n0.259918 0.376386 0.995270 Cu\n0.749630 0.626878 0.999143 Cu\n0.112338 0.652574 0.888792 S\n0.897798 0.343856 0.106738 S\n0.096281 0.154114 0.888868 S\n0.891915 0.851651 0.109489 S\n0.195850 0.781000 0.369007 S\n0.798226 0.216679 0.638392 S\n0.188463 0.285059 0.371721 S\n0.818076 0.713795 0.638266 S\n0.311914 0.965340 0.629733 S\n0.690281 0.027004 0.374196 S\n0.317618 0.465614 0.634983 S\n0.684677 0.539522 0.368387 S\n0.413717 0.094385 0.104873 S\n0.597560 0.902771 0.893291 S\n0.394929 0.607228 0.105178 S\n0.610236 0.392817 0.894135 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ta",
"density": 4.311158884556378,
"density_atomic": 0.050444049294098854,
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