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{
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"results": [
{
"id": "mp-1213664",
"created_at": "2022-09-04T14:43:24.147772Z",
"structure_string": "Hg1 Mo6 S12\n1.0\n17.083984 0.000000 0.000000\n-7.539733 -15.774280 0.000000\n-8.355106 0.276460 -18.608778\nHg Mo S\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Hg\n0.241898 0.385936 0.026509 Mo\n0.758102 0.614064 0.973491 Mo\n0.789896 0.158458 0.761570 Mo\n0.210104 0.841542 0.238430 Mo\n0.978233 0.140796 0.217740 Mo\n0.021767 0.859204 0.782260 Mo\n0.060352 0.087910 0.322226 S\n0.939648 0.912090 0.677774 S\n0.262823 0.345769 0.934152 S\n0.737177 0.654231 0.065848 S\n0.657154 0.032328 0.732915 S\n0.342846 0.967672 0.267085 S\n0.238859 0.255506 0.012096 S\n0.761141 0.744494 0.987904 S\n0.785260 0.023751 0.763071 S\n0.214740 0.976249 0.236929 S\n0.991315 0.012340 0.229998 S\n0.008685 0.987660 0.770002 S\n",
"nsites": 19,
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"elements": [
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"chemical_system": "Hg-Mo-S",
"density": 0.38443994066797776,
"density_atomic": 0.0037887595548793613,
"volume": 5014.833938334992,
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"formula_full": "Hg1 Mo6 S12",
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"spacegroup": 2
},
{
"id": "mp-644229",
"created_at": "2022-09-04T14:43:24.149714Z",
"structure_string": "Sr1 Al2 H2\n1.0\n2.269742 -3.931308 0.000000\n2.269742 3.931308 0.000000\n0.000000 0.000000 4.708876\nSr Al H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.539334 Al\n0.333333 0.666667 0.460666 Al\n0.666667 0.333333 0.902988 H\n0.333333 0.666667 0.097012 H\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Al",
"H"
],
"chemical_system": "Al-H-Sr",
"density": 2.837524169952091,
"density_atomic": 0.059498934743165706,
"volume": 84.03511796611318,
"volume_molar": 10.12142618350277,
"formula_full": "Sr1 Al2 H2",
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"formula_anonymous": "AB2C2",
"energy": -17.79790273,
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"total_magnetization": 1.51e-05,
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"updated_at": "2021-11-28T01:36:15.162000Z",
"spacegroup": 164
},
{
"id": "mp-556068",
"created_at": "2022-09-04T14:43:24.140187Z",
"structure_string": "Si24 O48\n1.0\n-9.230261 9.230261 9.230261\n9.230261 -9.230261 9.230261\n9.230261 9.230261 -9.230261\nSi O\n24 48\ndirect\n0.424293 0.120885 0.696591 Si\n0.424293 0.696591 0.120885 Si\n0.879115 0.303409 0.575707 Si\n0.120885 0.424293 0.696591 Si\n0.424293 0.303409 0.727702 Si\n0.303409 0.575707 0.879115 Si\n0.303409 0.879115 0.575707 Si\n0.696591 0.575707 0.272298 Si\n0.303409 0.727702 0.424293 Si\n0.879115 0.575707 0.303409 Si\n0.696591 0.120885 0.424293 Si\n0.696591 0.424293 0.120885 Si\n0.575707 0.272298 0.696591 Si\n0.424293 0.727702 0.303409 Si\n0.727702 0.424293 0.303409 Si\n0.272298 0.696591 0.575707 Si\n0.575707 0.879115 0.303409 Si\n0.696591 0.272298 0.575707 Si\n0.575707 0.303409 0.879115 Si\n0.575707 0.696591 0.272298 Si\n0.727702 0.303409 0.424293 Si\n0.272298 0.575707 0.696591 Si\n0.303409 0.424293 0.727702 Si\n0.120885 0.696591 0.424293 Si\n0.647404 0.000000 0.352596 O\n0.351762 0.851762 0.500000 O\n0.322037 0.677963 0.500000 O\n0.677963 0.500000 0.322037 O\n0.352596 0.352596 0.705191 O\n0.322037 0.822037 0.644073 O\n0.705191 0.352596 0.352596 O\n0.822037 0.177963 0.500000 O\n0.355927 0.677963 0.177963 O\n0.851762 0.500000 0.351762 O\n0.500000 0.822037 0.177963 O\n0.177963 0.822037 0.500000 O\n0.648238 0.148238 0.500000 O\n0.822037 0.500000 0.177963 O\n0.647404 0.352596 0.000000 O\n0.000000 0.352596 0.647404 O\n0.500000 0.322037 0.677963 O\n0.647404 0.294809 0.647404 O\n0.351762 0.500000 0.851762 O\n0.500000 0.648238 0.148238 O\n0.822037 0.644073 0.322037 O\n0.677963 0.177963 0.355927 O\n0.677963 0.355927 0.177963 O\n0.644073 0.322037 0.822037 O\n0.352596 0.000000 0.647404 O\n0.500000 0.677963 0.322037 O\n0.500000 0.851762 0.351762 O\n0.177963 0.355927 0.677963 O\n0.322037 0.644073 0.822037 O\n0.644073 0.822037 0.322037 O\n0.177963 0.500000 0.822037 O\n0.294809 0.647404 0.647404 O\n0.647404 0.647404 0.294809 O\n0.000000 0.647404 0.352596 O\n0.352596 0.705191 0.352596 O\n0.355927 0.177963 0.677963 O\n0.177963 0.677963 0.355927 O\n0.677963 0.322037 0.500000 O\n0.322037 0.500000 0.677963 O\n0.500000 0.177963 0.822037 O\n0.648238 0.500000 0.148238 O\n0.500000 0.351762 0.851762 O\n0.822037 0.322037 0.644073 O\n0.851762 0.351762 0.500000 O\n0.148238 0.500000 0.648238 O\n0.148238 0.648238 0.500000 O\n0.500000 0.148238 0.648238 O\n0.352596 0.647404 0.000000 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 0.7612361586770264,
"density_atomic": 0.022889197181654646,
"volume": 3145.5886997079538,
"volume_molar": 26.309969337092593,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -593.23513133,
"energy_per_atom": -8.239376824027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -560.25913133,
"band_gap": 6.290299999999999,
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"total_magnetization": 0.021083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.120000Z",
"spacegroup": 229
},
{
"id": "mp-3075",
"created_at": "2022-09-04T14:43:24.142333Z",
"structure_string": "Tl8 Ge8 S16\n1.0\n6.743376 0.000000 0.000000\n0.000000 9.263177 0.000000\n0.000000 0.000000 14.531274\nTl Ge S\n8 8 16\ndirect\n0.750000 0.358615 0.318289 Tl\n0.250000 0.641385 0.681711 Tl\n0.750000 0.858615 0.181711 Tl\n0.250000 0.141385 0.818289 Tl\n0.750000 0.016907 0.622718 Tl\n0.250000 0.983093 0.377282 Tl\n0.750000 0.516907 0.877282 Tl\n0.250000 0.483093 0.122718 Tl\n0.250000 0.584269 0.457165 Ge\n0.250000 0.256401 0.573181 Ge\n0.750000 0.743599 0.426819 Ge\n0.250000 0.756401 0.926819 Ge\n0.750000 0.243599 0.073181 Ge\n0.250000 0.084269 0.042835 Ge\n0.750000 0.915731 0.957165 Ge\n0.750000 0.415731 0.542835 Ge\n0.495079 0.144349 0.154426 S\n0.495079 0.644349 0.345574 S\n0.995079 0.355651 0.654426 S\n0.004921 0.144349 0.154426 S\n0.504921 0.855651 0.845574 S\n0.504921 0.355651 0.654426 S\n0.004921 0.644349 0.345574 S\n0.995079 0.855651 0.845574 S\n0.750000 0.478276 0.086795 S\n0.250000 0.521724 0.913205 S\n0.750000 0.978276 0.413205 S\n0.250000 0.328949 0.425740 S\n0.750000 0.171051 0.925740 S\n0.250000 0.828949 0.074260 S\n0.750000 0.671051 0.574260 S\n0.250000 0.021724 0.586795 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tl",
"Ge",
"S"
],
"chemical_system": "Ge-S-Tl",
"density": 4.992839790237572,
"density_atomic": 0.03525404446544148,
"volume": 907.6972723333537,
"volume_molar": 17.082127317060966,
"formula_full": "Tl8 Ge8 S16",
"formula_reduced": "TlGeS2",
"formula_anonymous": "ABC2",
"energy": -142.65345354000002,
"energy_per_atom": -4.4579204231250005,
"energy_above_hull": null,
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"energy_uncorrected": -134.60545354,
"band_gap": 1.7553,
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"total_magnetization": 0.0052381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.258000Z",
"spacegroup": 62
},
{
"id": "mp-850397",
"created_at": "2022-09-04T14:43:24.142248Z",
"structure_string": "Li8 Cr4 Fe10 O24\n1.0\n9.079702 0.000000 0.000000\n0.000000 5.124171 0.000000\n0.000000 1.879736 9.668258\nLi Cr Fe O\n8 4 10 24\ndirect\n0.912613 0.005422 0.742926 Li\n0.921038 0.491296 0.257723 Li\n0.583136 0.760024 0.505259 Li\n0.583687 0.503141 0.258919 Li\n0.412613 0.994578 0.257074 Li\n0.421038 0.508704 0.742277 Li\n0.083136 0.239976 0.494741 Li\n0.083687 0.496859 0.741081 Li\n0.748410 0.247717 0.503770 Cr\n0.747290 0.749343 0.998159 Cr\n0.247290 0.250657 0.001841 Cr\n0.248410 0.752283 0.496230 Cr\n0.922015 0.248125 0.004928 Fe\n0.924420 0.749364 0.495317 Fe\n0.748701 0.994585 0.257256 Fe\n0.579961 0.240548 0.997586 Fe\n0.739624 0.511921 0.741416 Fe\n0.424420 0.250636 0.504683 Fe\n0.422015 0.751875 0.995072 Fe\n0.248701 0.005415 0.742744 Fe\n0.239624 0.488079 0.258584 Fe\n0.079961 0.759452 0.002414 Fe\n0.896755 0.115819 0.382164 O\n0.896314 0.879965 0.118248 O\n0.766511 0.868379 0.618184 O\n0.761899 0.134744 0.884707 O\n0.900476 0.386721 0.623593 O\n0.904024 0.619726 0.882077 O\n0.592219 0.131356 0.379976 O\n0.759505 0.627899 0.377357 O\n0.590254 0.858887 0.123174 O\n0.757472 0.369383 0.122063 O\n0.590329 0.624544 0.879322 O\n0.590596 0.387730 0.616805 O\n0.396755 0.884181 0.617836 O\n0.396314 0.120035 0.881752 O\n0.266511 0.131621 0.381816 O\n0.400476 0.613279 0.376407 O\n0.261899 0.865256 0.115293 O\n0.404024 0.380274 0.117923 O\n0.259505 0.372101 0.622643 O\n0.090254 0.141113 0.876826 O\n0.092219 0.868644 0.620024 O\n0.257472 0.630617 0.877937 O\n0.090596 0.612270 0.383195 O\n0.090329 0.375456 0.120678 O\n",
"nsites": 46,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.451785582479599,
"density_atomic": 0.10226202567055881,
"volume": 449.8248464996267,
"volume_molar": 5.888931615143793,
"formula_full": "Li8 Cr4 Fe10 O24",
"formula_reduced": "Li4Cr2Fe5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -347.22104051,
"energy_per_atom": -7.548283489347827,
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"updated_at": "2021-11-28T01:36:19.069000Z",
"spacegroup": 4
},
{
"id": "mp-1174682",
"created_at": "2022-09-04T14:43:24.161043Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.003878 0.000000 0.000000\n1.549998 4.850419 0.000000\n2.446388 0.119258 10.403677\nLi Mn Co O\n8 2 4 14\ndirect\n0.073120 0.506324 0.844997 Li\n0.649119 0.499051 0.704082 Li\n0.214599 0.497736 0.572775 Li\n0.781485 0.500730 0.434260 Li\n0.348879 0.501763 0.292997 Li\n0.927563 0.498695 0.148631 Li\n0.506455 0.497959 0.998648 Li\n0.141372 0.002016 0.711492 Li\n0.004857 0.994442 0.997217 Mn\n0.575593 0.998373 0.853958 Mn\n0.706840 0.003952 0.578823 Co\n0.279444 0.003447 0.434745 Co\n0.858497 0.001964 0.289165 Co\n0.428459 0.997901 0.142470 Co\n0.763120 0.768764 0.990451 O\n0.313712 0.780337 0.869685 O\n0.854626 0.768931 0.726732 O\n0.472328 0.772255 0.566537 O\n0.034048 0.772413 0.426946 O\n0.600350 0.776893 0.273398 O\n0.177273 0.776292 0.137588 O\n0.413418 0.235173 0.726311 O\n0.957909 0.232698 0.566870 O\n0.533482 0.232939 0.423789 O\n0.101988 0.237454 0.282005 O\n0.695606 0.209681 0.134314 O\n0.265981 0.211517 0.000740 O\n0.819877 0.220304 0.870374 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1109817271820015,
"density_atomic": 0.11088816634445314,
"volume": 252.50665533618158,
"volume_molar": 5.4308236473974665,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.42321632,
"energy_per_atom": -6.550829154285714,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -163.91721632,
"band_gap": 1.2708,
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"updated_at": "2021-11-28T01:36:18.061000Z",
"spacegroup": 1
},
{
"id": "mp-754033",
"created_at": "2022-09-04T14:43:24.162071Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n-0.186285 -0.003346 5.083377\n9.706734 -0.005595 -0.369605\n-0.005532 7.227837 -0.004926\nLi Mn P O\n2 4 4 16\ndirect\n0.737550 0.348437 0.518068 Li\n0.738300 0.848695 0.981899 Li\n0.749225 0.319437 0.022170 Mn\n0.751039 0.818611 0.478369 Mn\n0.194958 0.128441 0.459544 Mn\n0.195160 0.628166 0.040193 Mn\n0.736201 0.084595 0.725341 P\n0.735652 0.584500 0.774675 P\n0.272812 0.421196 0.265768 P\n0.274432 0.921182 0.234346 P\n0.262740 0.079136 0.199124 O\n0.260521 0.579143 0.301481 O\n0.033967 0.137542 0.692451 O\n0.033847 0.637317 0.807125 O\n0.581008 0.148200 0.563546 O\n0.582109 0.648596 0.937005 O\n0.666553 0.129704 0.920402 O\n0.665062 0.629259 0.579663 O\n0.102679 0.325695 0.398813 O\n0.105552 0.825976 0.099607 O\n0.145947 0.415580 0.063484 O\n0.145976 0.915596 0.435792 O\n0.555305 0.375160 0.264305 O\n0.556840 0.875196 0.236944 O\n0.701647 0.425135 0.778632 O\n0.702419 0.925270 0.721252 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8605568834946977,
"density_atomic": 0.07300395309748334,
"volume": 356.1450975850827,
"volume_molar": 8.249061187081939,
"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -206.22791335,
"energy_per_atom": -7.931842821153846,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:17.223000Z",
"spacegroup": 7
},
{
"id": "mp-7247",
"created_at": "2022-09-04T14:43:24.171176Z",
"structure_string": "Ce1 Zn3 Cu2\n1.0\n2.613477 -4.526674 0.000000\n2.613477 4.526674 0.000000\n0.000000 0.000000 4.224368\nCe Zn Cu\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n",
"nsites": 6,
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"elements": [
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"Zn",
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],
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"density": 7.6992476005433215,
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"volume": 99.95157478445883,
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"formula_full": "Ce1 Zn3 Cu2",
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"formula_anonymous": "AB2C3",
"energy": -19.46955778,
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"updated_at": "2021-11-28T01:36:19.140000Z",
"spacegroup": 191
},
{
"id": "mp-569396",
"created_at": "2022-09-04T14:43:24.186509Z",
"structure_string": "Ba1 Li2 Mg2 Ge2\n1.0\n8.866587 -2.310632 0.000000\n8.866587 2.310632 0.000000\n8.264437 0.000000 3.956573\nBa Li Mg Ge\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.570244 0.570244 0.570244 Li\n0.429756 0.429756 0.429756 Li\n0.135816 0.135816 0.135816 Mg\n0.864184 0.864184 0.864184 Mg\n0.756940 0.756940 0.756940 Ge\n0.243060 0.243060 0.243060 Ge\n",
"nsites": 7,
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"elements": [
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"Mg",
"Ge"
],
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