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{
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{
"id": "mp-31271",
"created_at": "2022-09-04T14:45:30.988857Z",
"structure_string": "Rb8 C8 O24\n1.0\n10.710959 0.000000 0.000000\n0.000000 7.878144 0.000000\n0.000000 1.604516 7.883044\nRb C O\n8 8 24\ndirect\n0.913668 0.006105 0.251528 Rb\n0.413668 0.493895 0.748472 Rb\n0.086332 0.993895 0.748472 Rb\n0.586332 0.506105 0.251528 Rb\n0.512938 0.005637 0.254201 Rb\n0.012938 0.494363 0.745799 Rb\n0.487062 0.994363 0.745799 Rb\n0.987062 0.505637 0.254201 Rb\n0.225491 0.185716 0.036682 C\n0.274509 0.685716 0.036682 C\n0.774509 0.814284 0.963318 C\n0.725491 0.314284 0.963318 C\n0.778454 0.193869 0.552785 C\n0.278454 0.306131 0.447215 C\n0.221546 0.806131 0.447215 C\n0.721546 0.693869 0.552785 C\n0.705380 0.771841 0.827439 O\n0.205380 0.728159 0.172561 O\n0.294620 0.228159 0.172561 O\n0.794620 0.271841 0.827439 O\n0.790900 0.725729 0.693112 O\n0.290900 0.774271 0.306888 O\n0.209100 0.274271 0.306888 O\n0.709100 0.225729 0.693112 O\n0.698119 0.858087 0.066508 O\n0.198119 0.641913 0.933492 O\n0.301881 0.141913 0.933492 O\n0.801881 0.358087 0.066508 O\n0.605381 0.712003 0.547137 O\n0.105381 0.787997 0.452863 O\n0.394619 0.287997 0.452863 O\n0.894619 0.212003 0.547137 O\n0.796874 0.649455 0.448880 O\n0.296874 0.850545 0.551120 O\n0.203126 0.350545 0.551120 O\n0.703126 0.149455 0.448880 O\n0.390935 0.696631 0.032976 O\n0.109065 0.196631 0.032976 O\n0.609065 0.303369 0.967024 O\n0.890935 0.803369 0.967024 O\n",
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"spacegroup": 14
},
{
"id": "mp-1026677",
"created_at": "2022-09-04T14:45:31.326319Z",
"structure_string": "Mg14 Ga1 Si1\n1.0\n6.240519 -0.000000 0.000000\n-3.120259 5.404447 -0.000000\n-0.000000 -0.000000 10.231501\nMg Ga Si\n14 1 1\ndirect\n0.166039 0.833019 0.125000 Mg\n0.166905 0.833452 0.625000 Mg\n0.666981 0.333961 0.125000 Mg\n0.666548 0.333095 0.625000 Mg\n0.666981 0.833019 0.125000 Mg\n0.666548 0.833452 0.625000 Mg\n0.332228 0.167772 0.374593 Mg\n0.332228 0.167772 0.875407 Mg\n0.332228 0.664457 0.374593 Mg\n0.332228 0.664457 0.875407 Mg\n0.835543 0.167772 0.374593 Mg\n0.835543 0.167772 0.875407 Mg\n0.833333 0.666667 0.375329 Mg\n0.833333 0.666667 0.874671 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Mg-Si",
"density": 2.1080927461345857,
"density_atomic": 0.046366963936352486,
"volume": 345.0732729010046,
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"formula_full": "Mg14 Ga1 Si1",
"formula_reduced": "Mg14GaSi",
"formula_anonymous": "ABC14",
"energy": -30.87126762,
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"updated_at": "2021-11-28T01:37:00.417000Z",
"spacegroup": 187
},
{
"id": "mp-760386",
"created_at": "2022-09-04T14:45:31.337744Z",
"structure_string": "Cs1 Cl1 O3\n1.0\n3.507644 -3.262068 0.000000\n3.507644 3.262068 0.000000\n0.473960 0.000000 4.766552\nCs Cl O\n1 1 3\ndirect\n0.974919 0.974919 0.974919 Cs\n0.489672 0.489672 0.489672 Cl\n0.800660 0.429380 0.429380 O\n0.429380 0.800660 0.429380 O\n0.429380 0.429380 0.800660 O\n",
"nsites": 5,
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"formula_full": "Cs1 Cl1 O3",
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"spacegroup": 160
},
{
"id": "mp-998750",
"created_at": "2022-09-04T14:45:31.342121Z",
"structure_string": "K2 Ag2 Cl6\n1.0\n6.222089 -3.632003 0.000000\n6.222089 3.632003 0.000000\n4.101990 0.000000 5.922796\nK Ag Cl\n2 2 6\ndirect\n0.735492 0.735492 0.735492 K\n0.235492 0.235492 0.235492 K\n0.996098 0.996098 0.996098 Ag\n0.496098 0.496098 0.496098 Ag\n0.747388 0.197145 0.295377 Cl\n0.197145 0.295377 0.747388 Cl\n0.295377 0.747388 0.197145 Cl\n0.795377 0.697145 0.247388 Cl\n0.247388 0.795377 0.697145 Cl\n0.697145 0.247388 0.795377 Cl\n",
"nsites": 10,
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"volume": 267.6943392528739,
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"formula_full": "K2 Ag2 Cl6",
"formula_reduced": "KAgCl3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:58.713000Z",
"spacegroup": 161
},
{
"id": "mp-645295",
"created_at": "2022-09-04T14:45:31.352458Z",
"structure_string": "Na4 C1 O4\n1.0\n3.440596 3.186210 0.000000\n-3.440596 3.186210 0.000000\n0.000000 0.472285 5.069158\nNa C O\n4 1 4\ndirect\n0.323746 0.323746 0.351455 Na\n0.269153 0.687710 0.822925 Na\n0.687710 0.269153 0.822925 Na\n0.765216 0.765216 0.226173 Na\n0.990691 0.990691 0.578551 C\n0.159302 0.159302 0.755562 O\n0.178068 0.837719 0.413521 O\n0.837719 0.178068 0.413521 O\n0.789804 0.789804 0.745836 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 2.5095747613605037,
"density_atomic": 0.08097829145461855,
"volume": 111.14089761999654,
"volume_molar": 7.4367347740040906,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy": -48.32926260000001,
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"spacegroup": 8
},
{
"id": "mp-1189634",
"created_at": "2022-09-04T14:45:31.021575Z",
"structure_string": "Ga12 Ir4\n1.0\n6.554340 0.000000 0.000000\n0.000000 6.554340 0.000000\n0.000000 0.000000 6.787346\nGa Ir\n12 4\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.351423 0.648577 0.240268 Ga\n0.648577 0.351423 0.240268 Ga\n0.148577 0.148577 0.740268 Ga\n0.851423 0.851423 0.740268 Ga\n0.648577 0.351423 0.759732 Ga\n0.351423 0.648577 0.759732 Ga\n0.851423 0.851423 0.259732 Ga\n0.148577 0.148577 0.259732 Ga\n0.163132 0.836868 0.500000 Ir\n0.836868 0.163132 0.500000 Ir\n0.336868 0.336868 0.000000 Ir\n0.663132 0.663132 0.000000 Ir\n",
"nsites": 16,
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"elements": [
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"Ir"
],
"chemical_system": "Ga-Ir",
"density": 9.143519344468162,
"density_atomic": 0.054873424138558884,
"volume": 291.5801273782183,
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"formula_full": "Ga12 Ir4",
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"formula_anonymous": "AB3",
"energy": -77.36336179,
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},
{
"id": "mp-1217532",
"created_at": "2022-09-04T14:45:31.244040Z",
"structure_string": "Te8 Mo2 O10 F40\n1.0\n-9.605330 0.000000 0.000000\n1.388545 10.172243 0.000000\n-0.346240 -3.307964 -10.027176\nTe Mo O F\n8 2 10 40\ndirect\n0.673979 0.457489 0.195348 Te\n0.326021 0.542511 0.804652 Te\n0.799120 0.818587 0.682251 Te\n0.200880 0.181413 0.317749 Te\n0.802335 0.306348 0.679486 Te\n0.197665 0.693652 0.320514 Te\n0.669651 0.967582 0.190266 Te\n0.330349 0.032418 0.809734 Te\n0.772669 0.157424 0.946184 Mo\n0.227331 0.842576 0.053816 Mo\n0.717942 0.247695 0.822552 O\n0.282058 0.752305 0.177448 O\n0.655804 0.269899 0.078425 O\n0.344196 0.730101 0.921575 O\n0.820281 0.004680 0.797534 O\n0.179719 0.995320 0.202466 O\n0.934282 0.241913 0.992829 O\n0.065718 0.758087 0.007171 O\n0.752233 0.025544 0.049705 O\n0.247767 0.974456 0.950295 O\n0.774751 0.518169 0.064744 F\n0.225249 0.481831 0.935256 F\n0.505161 0.483227 0.129565 F\n0.494839 0.516773 0.870435 F\n0.904555 0.869366 0.549715 F\n0.095445 0.130634 0.450285 F\n0.965510 0.790478 0.751215 F\n0.034490 0.209522 0.248785 F\n0.579733 0.911547 0.327365 F\n0.420267 0.088453 0.672635 F\n0.830471 0.490648 0.788971 F\n0.169529 0.509352 0.211029 F\n0.980319 0.280388 0.728274 F\n0.019681 0.719612 0.271726 F\n0.693551 0.641149 0.305777 F\n0.306449 0.358851 0.694223 F\n0.634505 0.844567 0.609067 F\n0.365495 0.155433 0.390933 F\n0.682218 0.150137 0.303779 F\n0.317782 0.849863 0.696221 F\n0.572675 0.403465 0.328387 F\n0.427325 0.596535 0.671613 F\n0.485838 0.979426 0.132255 F\n0.514162 0.020574 0.867745 F\n0.886292 0.361302 0.539368 F\n0.113708 0.638698 0.460632 F\n0.773697 0.123575 0.565265 F\n0.226303 0.876425 0.434735 F\n0.842879 0.946005 0.250658 F\n0.157121 0.053995 0.749342 F\n0.776417 0.634609 0.573027 F\n0.223583 0.365391 0.426973 F\n0.648240 0.782675 0.083317 F\n0.351760 0.217325 0.916683 F\n0.841614 0.434999 0.267079 F\n0.158386 0.565001 0.732921 F\n0.696041 0.760813 0.812797 F\n0.303959 0.239187 0.187203 F\n0.627666 0.333260 0.626900 F\n0.372334 0.666740 0.373100 F\n",
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"formula_full": "Te8 Mo2 O10 F40",
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{
"id": "mp-571390",
"created_at": "2022-09-04T14:45:31.246792Z",
"structure_string": "Cs4 Li2 Cl6\n1.0\n2.136905 -11.730579 0.000000\n2.136905 11.730579 0.000000\n0.000000 0.000000 7.889655\nCs Li Cl\n4 2 6\ndirect\n0.997038 0.002962 0.250000 Cs\n0.821804 0.178196 0.750000 Cs\n0.178196 0.821804 0.250000 Cs\n0.002962 0.997038 0.750000 Cs\n0.352176 0.647824 0.250000 Li\n0.647824 0.352176 0.750000 Li\n0.201942 0.798058 0.750000 Cl\n0.798058 0.201942 0.250000 Cl\n0.411496 0.588504 0.002186 Cl\n0.588504 0.411496 0.997814 Cl\n0.411496 0.588504 0.497814 Cl\n0.588504 0.411496 0.502186 Cl\n",
"nsites": 12,
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],
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"density": 3.183117691932068,
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"formula_full": "Cs4 Li2 Cl6",
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{
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"structure_string": "Sr6 In6 N10\n1.0\n6.533707 0.028654 -0.184046\n-0.708471 7.509751 0.116064\n-2.533223 -2.960257 8.342030\nSr In N\n6 6 10\ndirect\n0.806221 0.420953 0.600594 Sr\n0.193779 0.579047 0.399406 Sr\n0.671666 0.866718 0.887395 Sr\n0.328334 0.133282 0.112605 Sr\n0.652869 0.631517 0.192408 Sr\n0.347131 0.368483 0.807592 Sr\n0.899128 0.308837 0.964935 In\n0.100872 0.691163 0.035065 In\n0.724271 0.948303 0.561603 In\n0.275729 0.051697 0.438397 In\n0.151414 0.854880 0.719273 In\n0.848586 0.145120 0.280727 In\n0.989332 0.091767 0.795801 N\n0.010668 0.908233 0.204199 N\n0.863082 0.694440 0.497820 N\n0.136918 0.305560 0.502180 N\n0.755225 0.530498 0.876668 N\n0.244775 0.469502 0.123332 N\n0.408263 0.909349 0.613638 N\n0.591737 0.090651 0.386362 N\n0.318625 0.759607 0.916489 N\n0.681375 0.240393 0.083511 N\n",
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{
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"structure_string": "Sc1 Sn1 Au1\n1.0\n0.000000 3.260899 3.260899\n3.260899 0.000000 3.260899\n3.260899 3.260899 0.000000\nSc Sn Au\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1235394",
"created_at": "2022-09-04T14:45:31.216346Z",
"structure_string": "Li1 Al4 Tl4 O12\n1.0\n5.402420 -0.206804 0.000000\n-0.209328 5.518436 0.000000\n0.000000 0.000000 7.632777\nLi Al Tl O\n1 4 4 12\ndirect\n0.240359 0.771067 0.750000 Li\n0.994692 0.513969 0.010868 Al\n0.994692 0.513969 0.489132 Al\n0.492948 0.983375 0.014116 Al\n0.492948 0.983375 0.485884 Al\n0.943968 0.080152 0.750000 Tl\n0.503407 0.436109 0.750000 Tl\n0.510282 0.521912 0.250000 Tl\n0.999145 0.034367 0.250000 Tl\n0.088403 0.452489 0.250000 O\n0.205534 0.178362 0.540560 O\n0.205534 0.178362 0.959440 O\n0.300115 0.687674 0.977625 O\n0.300115 0.687674 0.522375 O\n0.412161 0.978082 0.250000 O\n0.558963 0.987965 0.750000 O\n0.710284 0.279811 0.039365 O\n0.710284 0.279811 0.460635 O\n0.789813 0.779069 0.056719 O\n0.789813 0.779069 0.443281 O\n0.944041 0.518339 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Al",
"Tl",
"O"
],
"chemical_system": "Al-Li-O-Tl",
"density": 8.216965007892245,
"density_atomic": 0.0924194632580791,
"volume": 227.2248643270954,
"volume_molar": 6.5160957959508155,
"formula_full": "Li1 Al4 Tl4 O12",
"formula_reduced": "LiAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -129.19345633,
"energy_per_atom": -6.152069349047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.94945633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.373000Z",
"spacegroup": 6
},
{
"id": "mp-5109",
"created_at": "2022-09-04T14:45:31.325548Z",
"structure_string": "Y1 Ni2 Ge2\n1.0\n-2.033401 2.033401 4.912701\n2.033401 -2.033401 4.912701\n2.033401 2.033401 -4.912701\nY Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.628606 0.628606 0.000000 Ge\n0.371394 0.371394 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Y",
"density": 7.1851822840620105,
"density_atomic": 0.06153803362666719,
"volume": 81.25056498121961,
"volume_molar": 9.786046782928622,
"formula_full": "Y1 Ni2 Ge2",
"formula_reduced": "Y(NiGe)2",
"formula_anonymous": "AB2C2",
"energy": -30.7483687,
"energy_per_atom": -6.14967374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.7483687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.573000Z",
"spacegroup": 139
}
]
}