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{
"id": "mp-1387359",
"created_at": "2022-09-04T14:46:15.465886Z",
"structure_string": "Ca2 V2 F8\n1.0\n2.705163 5.931244 0.000000\n-2.705163 5.931244 0.000000\n0.000000 2.131877 5.039779\nCa V F\n2 2 8\ndirect\n0.250596 0.749404 0.750000 Ca\n0.749404 0.250596 0.250000 Ca\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.448535 0.336865 0.022781 F\n0.176799 0.111802 0.357943 F\n0.551465 0.663135 0.977219 F\n0.111802 0.176799 0.857943 F\n0.823201 0.888198 0.642057 F\n0.336865 0.448535 0.522781 F\n0.888198 0.823201 0.142057 F\n0.663135 0.551465 0.477219 F\n",
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{
"id": "mp-774883",
"created_at": "2022-09-04T14:46:15.517531Z",
"structure_string": "Li1 Fe3 Sn2 S8\n1.0\n-3.505558 3.659617 5.072509\n3.505558 -3.659617 5.072509\n3.505558 3.659617 -5.072509\nLi Fe Sn S\n1 3 2 8\ndirect\n0.009513 0.009513 0.000000 Li\n0.627288 0.366787 0.739499 Fe\n0.242327 0.742327 0.500000 Fe\n0.627288 0.887788 0.260501 Fe\n0.123582 0.376253 0.747328 Sn\n0.628925 0.376253 0.252672 Sn\n0.392334 0.135094 0.742760 S\n0.404037 0.626776 0.777262 S\n0.834311 0.124434 0.709876 S\n0.414558 0.124434 0.290124 S\n0.851996 0.604321 0.752325 S\n0.851996 0.099671 0.247675 S\n0.392334 0.649574 0.257240 S\n0.849514 0.626776 0.222738 S\n",
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"elements": [
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"volume": 260.30086476858037,
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"formula_full": "Li1 Fe3 Sn2 S8",
"formula_reduced": "LiFe3(SnS4)2",
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"spacegroup": 44
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{
"id": "mp-972095",
"created_at": "2022-09-04T14:46:15.522133Z",
"structure_string": "Zn6 Hg2\n1.0\n2.939424 -5.091232 0.000000\n2.939424 5.091232 0.000000\n0.000000 0.000000 4.608014\nZn Hg\n6 2\ndirect\n0.158361 0.316721 0.250000 Zn\n0.683279 0.841639 0.250000 Zn\n0.158361 0.841639 0.250000 Zn\n0.841639 0.683279 0.750000 Zn\n0.316721 0.158361 0.750000 Zn\n0.841639 0.158361 0.750000 Zn\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
"nsites": 8,
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"density": 9.555214782013255,
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"volume": 137.92052733997832,
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"formula_full": "Zn6 Hg2",
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"formula_anonymous": "AB3",
"energy": -7.34835607,
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"updated_at": "2021-11-28T01:37:29.222000Z",
"spacegroup": 194
},
{
"id": "mp-10390",
"created_at": "2022-09-04T14:46:15.522934Z",
"structure_string": "Ta4 O10\n1.0\n2.464982 6.475098 0.000000\n-2.464982 6.475098 0.000000\n0.000000 1.275285 5.451438\nTa O\n4 10\ndirect\n0.387359 0.894681 0.230777 Ta\n0.105319 0.612641 0.269223 Ta\n0.612641 0.105319 0.769223 Ta\n0.894681 0.387359 0.730777 Ta\n0.726795 0.863772 0.127567 O\n0.136228 0.273205 0.372433 O\n0.273205 0.136228 0.872433 O\n0.863772 0.726795 0.627567 O\n0.891228 0.108772 0.750000 O\n0.108772 0.891228 0.250000 O\n0.337893 0.438468 0.983320 O\n0.561532 0.662107 0.516680 O\n0.662107 0.561532 0.016680 O\n0.438468 0.337893 0.483320 O\n",
"nsites": 14,
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"elements": [
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"density": 8.43324676377032,
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"volume": 174.02080403482483,
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"formula_full": "Ta4 O10",
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"formula_anonymous": "A2B5",
"energy": -143.48902391,
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"total_magnetization": 7e-07,
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"updated_at": "2021-11-28T01:37:32.951000Z",
"spacegroup": 15
},
{
"id": "mp-754599",
"created_at": "2022-09-04T14:46:15.634626Z",
"structure_string": "Ba4 Tm8 O16\n1.0\n3.426728 0.000000 0.000000\n0.000000 10.404451 0.000000\n0.000000 0.000000 12.044010\nBa Tm O\n4 8 16\ndirect\n0.750000 0.247844 0.351364 Ba\n0.250000 0.252156 0.851364 Ba\n0.750000 0.747844 0.148636 Ba\n0.250000 0.752156 0.648636 Ba\n0.750000 0.076094 0.608768 Tm\n0.750000 0.074132 0.110365 Tm\n0.250000 0.425868 0.610365 Tm\n0.250000 0.423906 0.108768 Tm\n0.750000 0.576094 0.891232 Tm\n0.750000 0.574132 0.389635 Tm\n0.250000 0.925868 0.889635 Tm\n0.250000 0.923906 0.391232 Tm\n0.250000 0.016257 0.717475 O\n0.750000 0.067643 0.925824 O\n0.250000 0.113210 0.483673 O\n0.250000 0.211077 0.154720 O\n0.750000 0.288923 0.654720 O\n0.750000 0.386790 0.983673 O\n0.250000 0.432357 0.425824 O\n0.750000 0.483743 0.217475 O\n0.250000 0.516257 0.782525 O\n0.750000 0.567643 0.574176 O\n0.250000 0.613210 0.016327 O\n0.250000 0.711077 0.345280 O\n0.750000 0.788923 0.845280 O\n0.750000 0.886790 0.516327 O\n0.250000 0.932357 0.074176 O\n0.750000 0.983743 0.282525 O\n",
"nsites": 28,
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"elements": [
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"Tm",
"O"
],
"chemical_system": "Ba-O-Tm",
"density": 8.340333952204826,
"density_atomic": 0.06520608435186953,
"volume": 429.4077811650901,
"volume_molar": 9.235550362912319,
"formula_full": "Ba4 Tm8 O16",
"formula_reduced": "BaTm2O4",
"formula_anonymous": "AB2C4",
"energy": -227.30804748999995,
"energy_per_atom": -8.118144553214284,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:25.993000Z",
"spacegroup": 62
},
{
"id": "mp-1192793",
"created_at": "2022-09-04T14:46:15.730939Z",
"structure_string": "Pr4 Mo4 Br4 O16\n1.0\n7.086486 0.000000 0.000000\n-0.322298 7.557692 0.000000\n-3.262421 -3.304922 10.400669\nPr Mo Br O\n4 4 4 16\ndirect\n0.646642 0.127562 0.730404 Pr\n0.353358 0.872438 0.269596 Pr\n0.394662 0.645626 0.768585 Pr\n0.605338 0.354374 0.231415 Pr\n0.731723 0.817537 0.133906 Mo\n0.268277 0.182463 0.866094 Mo\n0.776217 0.593780 0.630906 Mo\n0.223783 0.406220 0.369094 Mo\n0.257228 0.966135 0.519373 Br\n0.742772 0.033865 0.480627 Br\n0.192747 0.711346 0.980243 Br\n0.807253 0.288654 0.019757 Br\n0.673911 0.731401 0.964175 O\n0.326089 0.268599 0.035825 O\n0.993636 0.867189 0.206469 O\n0.006364 0.132811 0.793531 O\n0.621900 0.660518 0.199909 O\n0.378100 0.339482 0.800091 O\n0.394312 0.981319 0.822354 O\n0.605688 0.018681 0.177646 O\n0.038645 0.638529 0.676843 O\n0.961355 0.361471 0.323157 O\n0.696789 0.431443 0.702654 O\n0.303211 0.568557 0.297346 O\n0.682062 0.512614 0.459662 O\n0.317938 0.487386 0.540338 O\n0.663078 0.795971 0.696878 O\n0.336922 0.204029 0.303122 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Br",
"O"
],
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"density": 4.540113891863944,
"density_atomic": 0.05026626697985417,
"volume": 557.033606876395,
"volume_molar": 11.980481388071981,
"formula_full": "Pr4 Mo4 Br4 O16",
"formula_reduced": "PrMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -220.55324279,
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"updated_at": "2021-11-28T01:37:29.582000Z",
"spacegroup": 2
},
{
"id": "mp-1214123",
"created_at": "2022-09-04T14:46:15.826681Z",
"structure_string": "Ca1 Sb12 Os4\n1.0\n-4.719809 4.719809 4.719809\n4.719809 -4.719809 4.719809\n4.719809 4.719809 -4.719809\nCa Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.843367 0.661592 0.504959 Sb\n0.156633 0.338408 0.495041 Sb\n0.156633 0.661592 0.818225 Sb\n0.843367 0.338408 0.181775 Sb\n0.661592 0.504959 0.843367 Sb\n0.338408 0.495041 0.156633 Sb\n0.661592 0.818225 0.156633 Sb\n0.338408 0.181775 0.843367 Sb\n0.504959 0.843367 0.661592 Sb\n0.495041 0.156633 0.338408 Sb\n0.181775 0.843367 0.338408 Sb\n0.818225 0.156633 0.661592 Sb\n0.500000 0.500000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 17,
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"elements": [
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"density": 8.931637519812604,
"density_atomic": 0.04042180082839811,
"volume": 420.5651319734559,
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"formula_full": "Ca1 Sb12 Os4",
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"energy": -98.42129821,
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"updated_at": "2021-11-28T01:37:27.993000Z",
"spacegroup": 204
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{
"id": "mp-978805",
"created_at": "2022-09-04T14:46:15.827422Z",
"structure_string": "Sm1 Lu1 Hg2\n1.0\n0.000000 3.732764 3.732764\n3.732764 0.000000 3.732764\n3.732764 3.732764 0.000000\nSm Lu Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"volume": 104.02113655222871,
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"formula_full": "Sm1 Lu1 Hg2",
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"energy": -11.70508108,
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"updated_at": "2021-11-28T01:37:28.917000Z",
"spacegroup": 225
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{
"id": "mp-557289",
"created_at": "2022-09-04T14:46:15.915293Z",
"structure_string": "Ti4 P8 Cl32 O12\n1.0\n16.017333 0.000000 0.000000\n0.000000 9.034207 0.000000\n0.000000 7.507578 10.547312\nTi P Cl O\n4 8 32 12\ndirect\n0.633088 0.210514 0.364215 Ti\n0.866912 0.210514 0.864215 Ti\n0.366912 0.789486 0.635785 Ti\n0.133088 0.789486 0.135785 Ti\n0.429812 0.012272 0.783793 P\n0.417377 0.221423 0.379496 P\n0.570188 0.987728 0.216207 P\n0.082623 0.221423 0.879496 P\n0.917377 0.778577 0.120504 P\n0.070188 0.012272 0.283793 P\n0.929812 0.987728 0.716207 P\n0.582623 0.778577 0.620504 P\n0.885169 0.675853 0.300400 Cl\n0.143850 0.379922 0.916439 Cl\n0.258462 0.884152 0.154839 Cl\n0.824645 0.888873 0.698635 Cl\n0.873803 0.457636 0.660796 Cl\n0.373803 0.542364 0.839204 Cl\n0.034145 0.818566 0.459753 Cl\n0.385169 0.324147 0.199600 Cl\n0.614831 0.675853 0.800400 Cl\n0.465855 0.818566 0.959753 Cl\n0.822239 0.349854 0.950047 Cl\n0.324645 0.111127 0.801365 Cl\n0.126197 0.542364 0.339204 Cl\n0.485989 0.790774 0.282371 Cl\n0.014011 0.790774 0.782371 Cl\n0.114831 0.324147 0.699600 Cl\n0.177761 0.650146 0.049953 Cl\n0.675355 0.888873 0.198635 Cl\n0.985989 0.209226 0.217629 Cl\n0.741538 0.115848 0.845161 Cl\n0.643850 0.620078 0.583561 Cl\n0.758462 0.115848 0.345161 Cl\n0.514011 0.209226 0.717629 Cl\n0.241538 0.884152 0.654839 Cl\n0.677761 0.349854 0.450047 Cl\n0.175355 0.111127 0.301365 Cl\n0.534145 0.181434 0.040247 Cl\n0.965855 0.181434 0.540247 Cl\n0.322239 0.650146 0.549953 Cl\n0.856150 0.620078 0.083561 Cl\n0.626197 0.457636 0.160796 Cl\n0.356150 0.379922 0.416439 Cl\n0.076870 0.948353 0.201221 O\n0.382723 0.031234 0.462156 O\n0.009569 0.752282 0.113942 O\n0.117277 0.031234 0.962156 O\n0.617277 0.968766 0.537844 O\n0.576870 0.051647 0.298779 O\n0.882723 0.968766 0.037844 O\n0.923130 0.051647 0.798779 O\n0.423130 0.948353 0.701221 O\n0.490431 0.752282 0.613942 O\n0.990431 0.247718 0.886058 O\n0.509569 0.247718 0.386058 O\n",
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"elements": [
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"density": 1.9211245149158547,
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"volume": 1526.237201061438,
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"formula_full": "Ti4 P8 Cl32 O12",
"formula_reduced": "TiP2Cl8O3",
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{
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{
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}