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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=106",
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"results": [
{
"id": "mp-1023227",
"created_at": "2022-09-04T14:46:25.449319Z",
"structure_string": "Ca1 Hf1 Mg6\n1.0\n6.429571 0.000000 0.000000\n0.000000 6.429571 0.000000\n0.000000 0.000000 4.667480\nCa Hf Mg\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.235926 0.764074 0.000000 Mg\n0.764074 0.235926 0.000000 Mg\n0.235926 0.235926 0.000000 Mg\n0.764074 0.764074 0.000000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Hf",
"Mg"
],
"chemical_system": "Ca-Hf-Mg",
"density": 3.1360185540962617,
"density_atomic": 0.04146135854810576,
"volume": 192.95074450389652,
"volume_molar": 14.524706789365764,
"formula_full": "Ca1 Hf1 Mg6",
"formula_reduced": "CaHfMg6",
"formula_anonymous": "ABC6",
"energy": -21.03991234,
"energy_per_atom": -2.6299890425,
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"energy_uncorrected": -21.03991234,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:33.043000Z",
"spacegroup": 123
},
{
"id": "mp-1094556",
"created_at": "2022-09-04T14:46:25.454455Z",
"structure_string": "Mg2 Sb4\n1.0\n2.171470 5.609908 0.000000\n-2.171470 5.609908 0.000000\n0.000000 2.073211 6.710053\nMg Sb\n2 4\ndirect\n0.618736 0.618736 0.223405 Mg\n0.932004 0.932004 0.639983 Mg\n0.019571 0.019571 0.022843 Sb\n0.321725 0.321725 0.367318 Sb\n0.650105 0.650105 0.619755 Sb\n0.291192 0.291192 0.960029 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 5.440824127556554,
"density_atomic": 0.036701662008258515,
"volume": 163.4803349954532,
"volume_molar": 16.408359813909552,
"formula_full": "Mg2 Sb4",
"formula_reduced": "MgSb2",
"formula_anonymous": "AB2",
"energy": -20.57983684,
"energy_per_atom": -3.4299728066666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -19.81183684,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0036591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.175000Z",
"spacegroup": 8
},
{
"id": "mp-774872",
"created_at": "2022-09-04T14:46:25.455754Z",
"structure_string": "Na15 Ni6 P6 C6 O42\n1.0\n5.193419 0.000000 0.000000\n-0.216949 8.830580 0.000000\n-0.006494 -0.022272 20.045438\nNa Ni P C O\n15 6 6 6 42\ndirect\n0.224152 0.082329 0.416213 Na\n0.747242 0.264986 0.670922 Na\n0.747491 0.264267 0.829385 Na\n0.747993 0.263941 0.003711 Na\n0.751310 0.258402 0.162328 Na\n0.745911 0.266846 0.336221 Na\n0.743612 0.271560 0.497499 Na\n0.253954 0.734209 0.997362 Na\n0.254236 0.732938 0.663668 Na\n0.252339 0.735317 0.329415 Na\n0.256397 0.728559 0.502354 Na\n0.254278 0.733921 0.836176 Na\n0.248619 0.741352 0.171027 Na\n0.775728 0.917947 0.583452 Na\n0.776135 0.918932 0.916908 Na\n0.219315 0.348230 0.249404 Ni\n0.220863 0.347045 0.916660 Ni\n0.221026 0.346206 0.583675 Ni\n0.780770 0.651762 0.083921 Ni\n0.779086 0.653488 0.416202 Ni\n0.780968 0.652419 0.750055 Ni\n0.282949 0.417216 0.416450 P\n0.280641 0.418493 0.750258 P\n0.280534 0.418988 0.083289 P\n0.717048 0.582601 0.916829 P\n0.717146 0.582696 0.583412 P\n0.719974 0.581366 0.249767 P\n0.286059 0.067827 0.249598 C\n0.286305 0.063684 0.916703 C\n0.287095 0.062423 0.583340 C\n0.713115 0.937480 0.416622 C\n0.713862 0.932077 0.083729 C\n0.714072 0.933457 0.750033 C\n0.683015 0.073043 0.082545 O\n0.681658 0.074337 0.749896 O\n0.684414 0.081995 0.417251 O\n0.060404 0.128702 0.250188 O\n0.059729 0.121197 0.582271 O\n0.059421 0.122560 0.916684 O\n0.477710 0.166509 0.249208 O\n0.485763 0.156011 0.583781 O\n0.484874 0.157323 0.916673 O\n0.208316 0.325074 0.020588 O\n0.208127 0.324977 0.145750 O\n0.208317 0.324443 0.812944 O\n0.210984 0.317772 0.354412 O\n0.209621 0.318053 0.478246 O\n0.207621 0.324336 0.687625 O\n0.857527 0.426711 0.249394 O\n0.858026 0.430964 0.583877 O\n0.856232 0.430324 0.916775 O\n0.579875 0.453708 0.083018 O\n0.580054 0.450473 0.416763 O\n0.578614 0.453854 0.750322 O\n0.420565 0.546353 0.250009 O\n0.419549 0.550088 0.916766 O\n0.420022 0.549295 0.583185 O\n0.142955 0.573471 0.083662 O\n0.141452 0.572370 0.750179 O\n0.142303 0.569059 0.416104 O\n0.792038 0.675241 0.187205 O\n0.792296 0.675157 0.312388 O\n0.789206 0.682514 0.645311 O\n0.789557 0.682062 0.978771 O\n0.790021 0.681834 0.521588 O\n0.790017 0.682204 0.855119 O\n0.522201 0.833494 0.084109 O\n0.514527 0.843858 0.416173 O\n0.522261 0.834716 0.750069 O\n0.939586 0.871310 0.083039 O\n0.940471 0.878836 0.417737 O\n0.939814 0.873614 0.750134 O\n0.315500 0.917937 0.582664 O\n0.316896 0.926890 0.250880 O\n0.315187 0.919333 0.916775 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.938655981934731,
"density_atomic": 0.08158364810823433,
"volume": 919.3018667233412,
"volume_molar": 7.381553656451627,
"formula_full": "Na15 Ni6 P6 C6 O42",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -512.24665805,
"energy_per_atom": -6.829955440666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.14665805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2173366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.917000Z",
"spacegroup": 1
},
{
"id": "mp-1199490",
"created_at": "2022-09-04T14:46:25.457507Z",
"structure_string": "Mn4 H64 C16 S16 N32 Cl8\n1.0\n13.822570 0.000000 0.000000\n0.000000 13.822570 0.000000\n0.000000 0.000000 9.765926\nMn H C S N Cl\n4 64 16 16 32 8\ndirect\n0.750000 0.250000 0.250000 Mn\n0.250000 0.750000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750883 0.950778 0.483240 H\n0.249117 0.049222 0.483240 H\n0.549222 0.250883 0.983240 H\n0.450778 0.749117 0.983240 H\n0.749117 0.549222 0.016760 H\n0.250883 0.450778 0.016760 H\n0.950778 0.249117 0.516760 H\n0.049222 0.750883 0.516760 H\n0.750979 0.077680 0.466278 H\n0.249021 0.922320 0.466278 H\n0.422320 0.250979 0.966278 H\n0.577680 0.749021 0.966278 H\n0.749021 0.422320 0.033722 H\n0.250979 0.577680 0.033722 H\n0.077680 0.249021 0.533722 H\n0.922320 0.750979 0.533722 H\n0.668308 0.855281 0.327936 H\n0.331692 0.144719 0.327936 H\n0.644719 0.168308 0.827936 H\n0.355281 0.831692 0.827936 H\n0.831692 0.644719 0.172064 H\n0.168308 0.355281 0.172064 H\n0.855281 0.331692 0.672064 H\n0.144719 0.668308 0.672064 H\n0.603716 0.911972 0.194789 H\n0.396284 0.088028 0.194789 H\n0.588028 0.103716 0.694789 H\n0.411972 0.896284 0.694789 H\n0.896284 0.588028 0.305211 H\n0.103716 0.411972 0.305211 H\n0.911972 0.396284 0.805211 H\n0.088028 0.603716 0.805211 H\n0.137751 0.126032 0.102726 H\n0.862249 0.873968 0.102726 H\n0.373968 0.637751 0.602726 H\n0.626032 0.362249 0.602726 H\n0.362249 0.373968 0.397274 H\n0.637751 0.626032 0.397274 H\n0.126032 0.862249 0.897274 H\n0.873968 0.137751 0.897274 H\n0.080535 0.048681 0.220507 H\n0.919465 0.951319 0.220507 H\n0.451319 0.580535 0.720507 H\n0.548681 0.419465 0.720507 H\n0.419465 0.451319 0.279493 H\n0.580535 0.548681 0.279493 H\n0.048681 0.919465 0.779493 H\n0.951319 0.080535 0.779493 H\n0.054018 0.255059 0.009100 H\n0.945982 0.744941 0.009100 H\n0.244941 0.554018 0.509100 H\n0.755059 0.445982 0.509100 H\n0.445982 0.244941 0.490900 H\n0.554018 0.755059 0.490900 H\n0.255059 0.945982 0.990900 H\n0.744941 0.054018 0.990900 H\n0.940374 0.286076 0.076082 H\n0.059626 0.713924 0.076082 H\n0.213924 0.440374 0.576082 H\n0.786076 0.559626 0.576082 H\n0.559626 0.213924 0.423918 H\n0.440374 0.786076 0.423918 H\n0.286076 0.059626 0.923918 H\n0.713924 0.940374 0.923918 H\n0.999464 0.164729 0.159573 C\n0.000536 0.835271 0.159573 C\n0.335271 0.499464 0.659573 C\n0.664729 0.500536 0.659573 C\n0.500536 0.335271 0.340427 C\n0.499464 0.664729 0.340427 C\n0.164729 0.000536 0.840427 C\n0.835271 0.999464 0.840427 C\n0.675574 0.004621 0.318503 C\n0.324426 0.995379 0.318503 C\n0.495379 0.175574 0.818503 C\n0.504621 0.824426 0.818503 C\n0.824426 0.495379 0.181497 C\n0.175574 0.504621 0.181497 C\n0.004621 0.324426 0.681497 C\n0.995379 0.675574 0.681497 C\n0.905225 0.136785 0.266712 S\n0.094775 0.863215 0.266712 S\n0.363215 0.405225 0.766712 S\n0.636785 0.594775 0.766712 S\n0.594775 0.363215 0.233288 S\n0.405225 0.636785 0.233288 S\n0.136785 0.094775 0.733288 S\n0.863215 0.905225 0.733288 S\n0.638479 0.103031 0.224684 S\n0.361521 0.896969 0.224684 S\n0.396969 0.138479 0.724684 S\n0.603031 0.861521 0.724684 S\n0.861521 0.396969 0.275316 S\n0.138479 0.603031 0.275316 S\n0.103031 0.361521 0.775316 S\n0.896969 0.638479 0.775316 S\n0.729580 0.011308 0.431530 N\n0.270420 0.988692 0.431530 N\n0.488692 0.229580 0.931530 N\n0.511308 0.770420 0.931530 N\n0.770420 0.488692 0.068470 N\n0.229580 0.511308 0.068470 N\n0.011308 0.270420 0.568470 N\n0.988692 0.729580 0.568470 N\n0.649123 0.916461 0.275738 N\n0.350877 0.083539 0.275738 N\n0.583539 0.149123 0.775738 N\n0.416461 0.850877 0.775738 N\n0.850877 0.583539 0.224262 N\n0.149123 0.416461 0.224262 N\n0.916461 0.350877 0.724262 N\n0.083539 0.649123 0.724262 N\n0.079411 0.109998 0.162318 N\n0.920589 0.890002 0.162318 N\n0.390002 0.579411 0.662318 N\n0.609998 0.420589 0.662318 N\n0.420589 0.390002 0.337682 N\n0.579411 0.609998 0.337682 N\n0.109998 0.920589 0.837682 N\n0.890002 0.079411 0.837682 N\n0.996999 0.239244 0.071633 N\n0.003001 0.760756 0.071633 N\n0.260756 0.496999 0.571633 N\n0.739244 0.503001 0.571633 N\n0.503001 0.260756 0.428367 N\n0.496999 0.739244 0.428367 N\n0.239244 0.003001 0.928367 N\n0.760756 0.996999 0.928367 N\n0.747246 0.255784 0.985508 Cl\n0.252754 0.744216 0.985508 Cl\n0.244216 0.247246 0.485508 Cl\n0.755784 0.752754 0.485508 Cl\n0.752754 0.244216 0.514492 Cl\n0.247246 0.755784 0.514492 Cl\n0.255784 0.252754 0.014492 Cl\n0.744216 0.747246 0.014492 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N-S",
"density": 1.5318532032339969,
"density_atomic": 0.07503035660973402,
"volume": 1865.91143006559,
"volume_molar": 8.026272341105628,
"formula_full": "Mn4 H64 C16 S16 N32 Cl8",
"formula_reduced": "MnH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -817.2673214700001,
"energy_per_atom": -5.837623724785715,
"energy_above_hull": null,
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"energy_uncorrected": -792.7553214700001,
"band_gap": 1.6433999999999995,
"is_gap_direct": true,
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"total_magnetization": 20.1160496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.137000Z",
"spacegroup": 86
},
{
"id": "mp-556007",
"created_at": "2022-09-04T14:46:25.463642Z",
"structure_string": "Ba4 Co4 Cl2 F14\n1.0\n5.878278 0.000000 0.000000\n0.000000 7.827531 0.000000\n0.000000 2.608943 8.653984\nBa Co Cl F\n4 4 2 14\ndirect\n0.250000 0.697995 0.073169 Ba\n0.750000 0.302005 0.926831 Ba\n0.750000 0.331261 0.412454 Ba\n0.250000 0.668739 0.587546 Ba\n0.750000 0.826002 0.266228 Co\n0.250000 0.173998 0.733772 Co\n0.250000 0.182196 0.175592 Co\n0.750000 0.817804 0.824408 Co\n0.250000 0.117152 0.469345 Cl\n0.750000 0.882848 0.530655 Cl\n0.007363 0.370000 0.160602 F\n0.997140 0.638596 0.345443 F\n0.750000 0.745766 0.065823 F\n0.502143 0.005062 0.172220 F\n0.492637 0.370000 0.160602 F\n0.002860 0.361404 0.654557 F\n0.502860 0.638596 0.345443 F\n0.992637 0.630000 0.839398 F\n0.002143 0.994938 0.827780 F\n0.497857 0.994938 0.827780 F\n0.507363 0.630000 0.839398 F\n0.997857 0.005062 0.172220 F\n0.250000 0.254234 0.934177 F\n0.497140 0.361404 0.654557 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-Co-F",
"density": 4.678662251528036,
"density_atomic": 0.060272643042514985,
"volume": 398.1906017141298,
"volume_molar": 9.99149938679828,
"formula_full": "Ba4 Co4 Cl2 F14",
"formula_reduced": "Ba2Co2ClF7",
"formula_anonymous": "AB2C2D7",
"energy": -141.04224736999998,
"energy_per_atom": -5.876760307083333,
"energy_above_hull": null,
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"energy_uncorrected": -126.79424737,
"band_gap": 2.4195,
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"updated_at": "2021-11-28T01:37:36.629000Z",
"spacegroup": 11
},
{
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"id": "mp-1214322",
"created_at": "2022-09-04T14:46:25.518446Z",
"structure_string": "Ca2 Al4 Si6 W6 O20\n1.0\n10.195565 3.314355 0.000000\n-10.195565 3.314355 0.000000\n0.000000 3.154751 9.677273\nCa Al Si W O\n2 4 6 6 20\ndirect\n0.644550 0.324050 0.269678 Ca\n0.324050 0.644550 0.769678 Ca\n0.150793 0.241987 0.304091 Al\n0.241987 0.150793 0.804091 Al\n0.074257 0.489085 0.102166 Al\n0.489085 0.074257 0.602166 Al\n0.156500 0.000779 0.526676 Si\n0.000779 0.156500 0.026676 Si\n0.496694 0.751935 0.197313 Si\n0.751934 0.496694 0.697313 Si\n0.734107 0.090123 0.370319 Si\n0.090123 0.734107 0.870319 Si\n0.773505 0.873674 0.775095 W\n0.873674 0.773505 0.275095 W\n0.618152 0.521421 0.016625 W\n0.521421 0.618152 0.516625 W\n0.314609 0.027332 0.091617 W\n0.027332 0.314609 0.591617 W\n0.728713 0.931667 0.071672 O\n0.931667 0.728713 0.571672 O\n0.395617 0.531632 0.273472 O\n0.531632 0.395617 0.773472 O\n0.934066 0.162882 0.392350 O\n0.162882 0.934066 0.892350 O\n0.147531 0.085093 0.389017 O\n0.085093 0.147531 0.889017 O\n0.160644 0.085754 0.652679 O\n0.085754 0.160644 0.152679 O\n0.086302 0.375296 0.991640 O\n0.375296 0.086302 0.491640 O\n0.553477 0.869077 0.319447 O\n0.869077 0.553477 0.819447 O\n0.324815 0.694233 0.137902 O\n0.694233 0.324815 0.637902 O\n0.606639 0.041142 0.515232 O\n0.041142 0.606639 0.015232 O\n0.838915 0.292952 0.251510 O\n0.292952 0.838915 0.751510 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"W",
"O"
],
"chemical_system": "Al-Ca-O-Si-W",
"density": 4.518391260898194,
"density_atomic": 0.05810189357855847,
"volume": 654.0234346858407,
"volume_molar": 10.364792589517892,
"formula_full": "Ca2 Al4 Si6 W6 O20",
"formula_reduced": "CaAl2Si3W3O10",
"formula_anonymous": "AB2C3D3E10",
"energy": -300.50283879,
"energy_per_atom": -7.907969441842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.13483879,
"band_gap": 0.1756999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0004627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.458000Z",
"spacegroup": 9
}
]
}