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{
"id": "mp-759037",
"created_at": "2022-09-04T14:40:18.623940Z",
"structure_string": "Fe9 O10\n1.0\n5.356799 0.000000 0.000000\n-1.834658 5.862476 0.000000\n-0.886718 -1.934802 6.547982\nFe O\n9 10\ndirect\n0.000000 0.500000 0.000000 Fe\n0.381297 0.294964 0.800757 Fe\n0.407388 0.805669 0.804325 Fe\n0.201436 0.903678 0.385650 Fe\n0.192909 0.388921 0.387943 Fe\n0.807091 0.611079 0.612057 Fe\n0.798564 0.096322 0.614350 Fe\n0.592612 0.194331 0.195675 Fe\n0.618703 0.705036 0.199243 Fe\n0.668633 0.631903 0.902264 O\n0.111964 0.446233 0.704481 O\n0.121895 0.946837 0.684136 O\n0.677399 0.169942 0.887793 O\n0.501037 0.266030 0.516722 O\n0.498963 0.733970 0.483278 O\n0.888036 0.553767 0.295519 O\n0.322601 0.830058 0.112207 O\n0.878105 0.053163 0.315864 O\n0.331367 0.368097 0.097736 O\n",
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{
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"structure_string": "Ba2 Sr1 Np1\n1.0\n0.000000 4.663540 4.663540\n4.663540 0.000000 4.663540\n4.663540 4.663540 0.000000\nBa Sr Np\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Np\n",
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"density": 4.905659709840672,
"density_atomic": 0.01971890874860619,
"volume": 202.85098181625978,
"volume_molar": 30.53992914504292,
"formula_full": "Ba2 Sr1 Np1",
"formula_reduced": "Ba2SrNp",
"formula_anonymous": "ABC2",
"energy": -15.82241979,
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"updated_at": "2021-11-28T01:34:55.424000Z",
"spacegroup": 225
},
{
"id": "mp-556524",
"created_at": "2022-09-04T14:40:18.619467Z",
"structure_string": "Nb4 Sn4 O14\n1.0\n0.000000 5.380295 5.380295\n5.380295 0.000000 5.380295\n5.380295 5.380295 0.000000\nNb Sn O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.625000 0.125000 0.625000 Nb\n0.125000 0.125000 0.625000 Sn\n0.125000 0.125000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.561003 0.938997 0.561003 O\n0.561003 0.561003 0.938997 O\n0.311003 0.688997 0.311003 O\n0.561003 0.938997 0.938997 O\n0.688997 0.311003 0.688997 O\n0.938997 0.561003 0.561003 O\n0.688997 0.688997 0.311003 O\n0.688997 0.311003 0.311003 O\n0.250000 0.250000 0.250000 O\n0.311003 0.688997 0.688997 O\n0.938997 0.938997 0.561003 O\n0.311003 0.311003 0.688997 O\n0.000000 0.000000 0.000000 O\n0.938997 0.561003 0.938997 O\n",
"nsites": 22,
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"elements": [
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"volume": 311.4929783972184,
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"formula_full": "Nb4 Sn4 O14",
"formula_reduced": "Nb2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -179.76146986,
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"updated_at": "2021-11-28T01:35:01.892000Z",
"spacegroup": 227
},
{
"id": "mp-753839",
"created_at": "2022-09-04T14:40:18.617435Z",
"structure_string": "Co4 P4 O16\n1.0\n5.294224 0.000000 0.000000\n0.000000 7.801998 0.000000\n0.000000 1.971618 8.552536\nCo P O\n4 4 16\ndirect\n0.871307 0.030167 0.066393 Co\n0.310938 0.514261 0.271509 Co\n0.128693 0.030167 0.566393 Co\n0.689062 0.514261 0.771509 Co\n0.673064 0.747705 0.027896 P\n0.810238 0.259685 0.314250 P\n0.326936 0.747705 0.527896 P\n0.189762 0.259685 0.814250 P\n0.163768 0.115275 0.968147 O\n0.412254 0.677745 0.097639 O\n0.724757 0.173408 0.179887 O\n0.860396 0.779185 0.157145 O\n0.074673 0.342836 0.272227 O\n0.617781 0.395402 0.340616 O\n0.836232 0.115275 0.468147 O\n0.216618 0.620828 0.435108 O\n0.349513 0.939586 0.426464 O\n0.587746 0.677745 0.597639 O\n0.275243 0.173408 0.679887 O\n0.139604 0.779185 0.657145 O\n0.925327 0.342836 0.772227 O\n0.382219 0.395402 0.840616 O\n0.783382 0.620828 0.935108 O\n0.650487 0.939586 0.926464 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Co-O-P",
"density": 2.8937266895512086,
"density_atomic": 0.06793728447482579,
"volume": 353.26699007072057,
"volume_molar": 8.864264750280839,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -177.89862006,
"energy_per_atom": -7.4124425025,
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"updated_at": "2021-11-28T01:34:51.778000Z",
"spacegroup": 7
},
{
"id": "mp-1018652",
"created_at": "2022-09-04T14:40:18.613249Z",
"structure_string": "K2 Cd2 Sb2\n1.0\n4.852242 0.000000 0.000000\n0.000000 4.852242 0.000000\n0.000000 0.000000 8.408167\nK Cd Sb\n2 2 2\ndirect\n0.000000 0.500000 0.342812 K\n0.500000 0.000000 0.657188 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.788254 Sb\n0.500000 0.000000 0.211746 Sb\n",
"nsites": 6,
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"elements": [
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"Cd",
"Sb"
],
"chemical_system": "Cd-K-Sb",
"density": 4.5844126601630215,
"density_atomic": 0.030308539983417628,
"volume": 197.9640062927054,
"volume_molar": 19.869451855136628,
"formula_full": "K2 Cd2 Sb2",
"formula_reduced": "KCdSb",
"formula_anonymous": "ABC",
"energy": -15.08637428,
"energy_per_atom": -2.5143957133333332,
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"updated_at": "2021-11-28T01:34:55.510000Z",
"spacegroup": 129
},
{
"id": "mp-1272141",
"created_at": "2022-09-04T14:40:18.612621Z",
"structure_string": "Mn1 O2\n1.0\n7.170820 -0.078091 -0.046252\n6.605766 2.791168 -0.046252\n6.605766 1.300900 2.469902\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.620818 0.620818 0.620818 O\n0.379182 0.379182 0.379182 O\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mn-O",
"density": 2.7966437080467568,
"density_atomic": 0.05811729907352655,
"volume": 51.61974227681466,
"volume_molar": 10.36204513286336,
"formula_full": "Mn1 O2",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -24.43337208,
"energy_per_atom": -8.14445736,
"energy_above_hull": null,
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"spacegroup": 166
},
{
"id": "mp-8800",
"created_at": "2022-09-04T14:40:18.605198Z",
"structure_string": "Tl2 Cu6 Se4\n1.0\n1.972985 7.513764 0.000000\n-1.972985 7.513764 0.000000\n0.000000 3.057558 8.089580\nTl Cu Se\n2 6 4\ndirect\n0.860333 0.860333 0.051925 Tl\n0.139667 0.139667 0.948075 Tl\n0.687540 0.687540 0.549656 Cu\n0.312460 0.312460 0.450344 Cu\n0.581626 0.581626 0.373500 Cu\n0.418374 0.418374 0.626500 Cu\n0.057182 0.057182 0.591142 Cu\n0.942818 0.942818 0.408858 Cu\n0.474444 0.474444 0.223355 Se\n0.525556 0.525556 0.776645 Se\n0.192799 0.192799 0.322805 Se\n0.807201 0.807201 0.677195 Se\n",
"nsites": 12,
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"elements": [
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl",
"density": 7.6563330834393,
"density_atomic": 0.05003154824917227,
"volume": 239.84866389175815,
"volume_molar": 12.036686792117475,
"formula_full": "Tl2 Cu6 Se4",
"formula_reduced": "TlCu3Se2",
"formula_anonymous": "AB2C3",
"energy": -47.35897569,
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"updated_at": "2021-11-28T01:35:06.019000Z",
"spacegroup": 12
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{
"id": "mp-774670",
"created_at": "2022-09-04T14:40:18.602453Z",
"structure_string": "Li4 Mn3 Cu3 Sn2 O16\n1.0\n5.956068 0.027891 0.046760\n-2.953903 5.107390 0.001253\n0.076450 0.046447 9.682473\nLi Mn Cu Sn O\n4 3 3 2 16\ndirect\n0.340254 0.670021 0.896586 Li\n0.998314 0.999192 0.996509 Li\n0.998594 0.999155 0.492159 Li\n0.673613 0.336631 0.390079 Li\n0.659396 0.829310 0.215343 Mn\n0.830515 0.661306 0.714921 Mn\n0.830123 0.168997 0.714941 Mn\n0.167977 0.828068 0.214191 Cu\n0.168533 0.340306 0.213875 Cu\n0.339296 0.169684 0.715188 Cu\n0.325612 0.662948 0.489256 Sn\n0.656711 0.328391 0.995288 Sn\n0.147332 0.831890 0.599999 O\n0.035593 0.518704 0.339891 O\n0.350769 0.675243 0.107936 O\n0.985234 0.993913 0.305601 O\n0.983733 0.991698 0.808262 O\n0.147803 0.315270 0.600574 O\n0.499392 0.970417 0.339428 O\n0.499058 0.528249 0.340026 O\n0.310235 0.154232 0.096828 O\n0.676913 0.838660 0.606250 O\n0.533849 0.497475 0.837221 O\n0.532778 0.036237 0.837032 O\n0.685346 0.342416 0.610301 O\n0.827124 0.677119 0.099598 O\n0.968507 0.484301 0.830838 O\n0.827393 0.150466 0.099719 O\n",
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"volume": 295.31315765987875,
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"formula_full": "Li4 Mn3 Cu3 Sn2 O16",
"formula_reduced": "Li4Mn3Cu3(SnO8)2",
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"energy": -183.93068815,
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"spacegroup": 8
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{
"id": "mp-1214",
"created_at": "2022-09-04T14:40:18.602177Z",
"structure_string": "V2 S2\n1.0\n1.577722 -2.732694 0.000000\n1.577722 2.732694 0.000000\n0.000000 0.000000 6.455413\nV S\n2 2\ndirect\n0.333333 0.666667 0.250000 V\n0.666667 0.333333 0.750000 V\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
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"elements": [
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],
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"density": 4.952399628510783,
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"volume": 55.66414117237985,
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"formula_full": "V2 S2",
"formula_reduced": "VS",
"formula_anonymous": "AB",
"energy": -29.62897813,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.729000Z",
"spacegroup": 194
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{
"id": "mp-1227762",
"created_at": "2022-09-04T14:40:18.601453Z",
"structure_string": "Ca8 Ho4 Mn12 O36\n1.0\n-7.629025 0.000000 0.000000\n3.717847 8.484194 0.000000\n-0.191523 -3.272302 -10.269967\nCa Ho Mn O\n8 4 12 36\ndirect\n0.553867 0.148625 0.397129 Ca\n0.221706 0.479692 0.729694 Ca\n0.885834 0.812261 0.063528 Ca\n0.114166 0.187739 0.936472 Ca\n0.778294 0.520308 0.270306 Ca\n0.446133 0.851375 0.602871 Ca\n0.713431 0.486901 0.736172 Ca\n0.286569 0.513099 0.263828 Ca\n0.372490 0.817566 0.068649 Ho\n0.039398 0.152851 0.402555 Ho\n0.960602 0.847149 0.597445 Ho\n0.627510 0.182434 0.931351 Ho\n0.000000 0.500000 0.000000 Mn\n0.664012 0.830764 0.332544 Mn\n0.335988 0.169236 0.667456 Mn\n0.500000 0.500000 0.500000 Mn\n0.166165 0.834259 0.833521 Mn\n0.833835 0.165741 0.166479 Mn\n0.500000 0.500000 0.000000 Mn\n0.167317 0.833337 0.334301 Mn\n0.832683 0.166663 0.665699 Mn\n0.666859 0.832597 0.831921 Mn\n0.333141 0.167403 0.168079 Mn\n0.000000 0.500000 0.500000 Mn\n0.748685 0.495421 0.955015 O\n0.419571 0.838099 0.284546 O\n0.081439 0.160179 0.616119 O\n0.448458 0.899440 0.853467 O\n0.112175 0.224819 0.183596 O\n0.781790 0.566064 0.514714 O\n0.580429 0.161901 0.715454 O\n0.251315 0.504579 0.044985 O\n0.918561 0.839821 0.383881 O\n0.887825 0.775181 0.816404 O\n0.551542 0.100560 0.146533 O\n0.218210 0.433936 0.485286 O\n0.801871 0.032606 0.981963 O\n0.476393 0.359033 0.319040 O\n0.134846 0.699450 0.650541 O\n0.384424 0.360168 0.820375 O\n0.065758 0.701293 0.151264 O\n0.729663 0.033374 0.483465 O\n0.523607 0.640967 0.680960 O\n0.198129 0.967394 0.018037 O\n0.865154 0.300550 0.349459 O\n0.934242 0.298707 0.848736 O\n0.615576 0.639832 0.179625 O\n0.270337 0.966626 0.516535 O\n0.435177 0.293495 0.044957 O\n0.097158 0.632453 0.381682 O\n0.769993 0.961274 0.710535 O\n0.902842 0.367547 0.618318 O\n0.564823 0.706505 0.955043 O\n0.230007 0.038726 0.289465 O\n0.462055 0.313620 0.564272 O\n0.133481 0.650222 0.898936 O\n0.800147 0.982439 0.232762 O\n0.866519 0.349778 0.101064 O\n0.537945 0.686380 0.435728 O\n0.199853 0.017561 0.767238 O\n",
"nsites": 60,
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"elements": [
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"Mn",
"O"
],
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"density": 5.534621170684864,
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"volume": 664.7351999416012,
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"formula_full": "Ca8 Ho4 Mn12 O36",
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{
"id": "mp-638749",
"created_at": "2022-09-04T14:40:18.595355Z",
"structure_string": "Te6 Pd8 Br8\n1.0\n-8.627045 0.000000 0.000000\n-0.185190 -8.717374 0.000000\n1.262186 2.640465 8.518069\nTe Pd Br\n6 8 8\ndirect\n0.152651 0.279795 0.971146 Te\n0.193298 0.476303 0.709097 Te\n0.806702 0.523697 0.290903 Te\n0.385374 0.146761 0.698231 Te\n0.614626 0.853239 0.301769 Te\n0.847349 0.720205 0.028854 Te\n0.215589 0.576889 0.009124 Pd\n0.444020 0.212654 0.996061 Pd\n0.555980 0.787346 0.003939 Pd\n0.784411 0.423111 0.990876 Pd\n0.921737 0.815070 0.336474 Pd\n0.485210 0.423082 0.703746 Pd\n0.078263 0.184930 0.663526 Pd\n0.514790 0.576918 0.296254 Pd\n0.460542 0.288309 0.296470 Br\n0.539458 0.711691 0.703530 Br\n0.268748 0.864659 0.010720 Br\n0.221090 0.657093 0.312264 Br\n0.023526 0.104382 0.357957 Br\n0.976474 0.895618 0.642043 Br\n0.731252 0.135341 0.989280 Br\n0.778910 0.342907 0.687736 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Te",
"Pd",
"Br"
],
"chemical_system": "Br-Pd-Te",
"density": 5.84838906574981,
"density_atomic": 0.034342648501455214,
"volume": 640.6028934858588,
"volume_molar": 17.53545816288695,
"formula_full": "Te6 Pd8 Br8",
"formula_reduced": "Te3(PdBr)4",
"formula_anonymous": "A3B4C4",
"energy": -88.73749065,
"energy_per_atom": -4.033522302272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.93349065,
"band_gap": 0.7702,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.483000Z",
"spacegroup": 2
},
{
"id": "mp-1238838",
"created_at": "2022-09-04T14:40:18.594150Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n6.328218 -0.025459 0.547520\n-0.082448 7.219691 1.113205\n-0.041468 -0.070439 12.185628\nTi Cr Cu S\n4 4 4 16\ndirect\n0.140637 0.701722 0.703168 Ti\n0.856752 0.296076 0.298937 Ti\n0.776059 0.110259 0.999384 Ti\n0.366292 0.559039 0.294554 Ti\n0.242218 0.881870 0.999198 Cr\n0.631290 0.440862 0.706889 Cr\n0.375069 0.047625 0.292168 Cr\n0.633067 0.955357 0.703570 Cr\n0.126561 0.199723 0.703167 Cu\n0.870767 0.801985 0.295350 Cu\n0.254419 0.373800 0.994839 Cu\n0.746009 0.627518 0.001503 Cu\n0.104258 0.654566 0.892553 S\n0.889078 0.347795 0.110400 S\n0.100819 0.147087 0.893453 S\n0.904486 0.848249 0.104998 S\n0.188505 0.784374 0.368511 S\n0.805395 0.219310 0.634860 S\n0.190904 0.280609 0.366784 S\n0.804735 0.712892 0.637010 S\n0.314296 0.972290 0.632626 S\n0.687797 0.027811 0.371638 S\n0.315149 0.461975 0.634774 S\n0.688523 0.537970 0.369582 S\n0.399177 0.096323 0.103272 S\n0.587078 0.906141 0.891552 S\n0.392438 0.608135 0.104565 S\n0.608221 0.398640 0.890694 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 3.47578927779467,
"density_atomic": 0.050235642387720394,
"volume": 557.3731850365334,
"volume_molar": 11.987784914784035,
"formula_full": "Ti4 Cr4 Cu4 S16",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -179.7128207,
"energy_per_atom": -6.418315025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.6648207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0015266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.155000Z",
"spacegroup": 1
}
]
}