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{
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"results": [
{
"id": "mp-32873",
"created_at": "2022-09-04T14:39:11.852598Z",
"structure_string": "Hf23 Se25\n1.0\n7.940035 0.000000 0.000000\n-1.677564 7.839158 0.000000\n-0.057630 -2.305508 15.681148\nHf Se\n23 25\ndirect\n0.283327 0.931548 0.919775 Hf\n0.849792 0.734204 0.881163 Hf\n0.094244 0.941457 0.721420 Hf\n0.405721 0.534403 0.836554 Hf\n0.719079 0.129204 0.964619 Hf\n0.640517 0.729896 0.680448 Hf\n0.972526 0.336895 0.794816 Hf\n0.207229 0.533423 0.640137 Hf\n0.522383 0.132098 0.758429 Hf\n0.438701 0.729096 0.484343 Hf\n0.765539 0.333656 0.598884 Hf\n0.692433 0.937972 0.317039 Hf\n0.003919 0.531492 0.439592 Hf\n0.331376 0.129785 0.562937 Hf\n0.570174 0.334709 0.401994 Hf\n0.246822 0.734618 0.278851 Hf\n0.806365 0.535036 0.238425 Hf\n0.124495 0.133393 0.356293 Hf\n0.488251 0.933867 0.119687 Hf\n0.046202 0.733057 0.077726 Hf\n0.370848 0.337160 0.201351 Hf\n0.921928 0.129822 0.161352 Hf\n0.610709 0.528944 0.044291 Hf\n0.558083 0.792634 0.959943 Se\n0.120514 0.597122 0.920689 Se\n0.359339 0.801192 0.760223 Se\n0.681124 0.398084 0.880946 Se\n0.001815 0.003574 0.999690 Se\n0.919283 0.606170 0.719216 Se\n0.240676 0.201967 0.843483 Se\n0.152418 0.798686 0.559245 Se\n0.480338 0.398937 0.679339 Se\n0.801797 0.003124 0.800629 Se\n0.036700 0.197667 0.636760 Se\n0.722470 0.604021 0.520064 Se\n0.960560 0.799100 0.361569 Se\n0.606495 0.000582 0.599467 Se\n0.277403 0.393047 0.479473 Se\n0.841068 0.197034 0.441666 Se\n0.521711 0.605547 0.322696 Se\n0.760834 0.798918 0.159278 Se\n0.080930 0.400615 0.278254 Se\n0.400893 0.999049 0.400739 Se\n0.639104 0.202666 0.240924 Se\n0.317451 0.599486 0.118929 Se\n0.887162 0.400297 0.079198 Se\n0.200484 0.002906 0.198129 Se\n0.432085 0.198498 0.039324 Se\n",
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"volume": 976.0446569843567,
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"formula_full": "Hf23 Se25",
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"spacegroup": 1
},
{
"id": "mp-1246345",
"created_at": "2022-09-04T14:39:11.853984Z",
"structure_string": "Mn8 Ir2 N8\n1.0\n5.639040 0.643844 0.286652\n2.622624 5.134003 0.364696\n2.252829 2.795620 6.895280\nMn Ir N\n8 2 8\ndirect\n0.732307 0.586392 0.224166 Mn\n0.267693 0.413608 0.775834 Mn\n0.702168 0.215931 0.005554 Mn\n0.297832 0.784069 0.994446 Mn\n0.764286 0.501340 0.587215 Mn\n0.235714 0.498660 0.412785 Mn\n0.284937 0.964109 0.594453 Mn\n0.715063 0.035891 0.405547 Mn\n0.795200 0.936245 0.772854 Ir\n0.204800 0.063755 0.227146 Ir\n0.951132 0.663620 0.613260 N\n0.048868 0.336380 0.386740 N\n0.924752 0.812319 0.021545 N\n0.075248 0.187681 0.978455 N\n0.461680 0.574531 0.805728 N\n0.538320 0.425469 0.194272 N\n0.551324 0.853674 0.371937 N\n0.448676 0.146326 0.628063 N\n",
"nsites": 18,
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"elements": [
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"Ir",
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"chemical_system": "Ir-Mn-N",
"density": 8.56114771584075,
"density_atomic": 0.09914784517334113,
"volume": 181.54706205193293,
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"formula_full": "Mn8 Ir2 N8",
"formula_reduced": "Mn4IrN4",
"formula_anonymous": "AB4C4",
"energy": -161.04859883,
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"updated_at": "2021-11-28T01:34:37.990000Z",
"spacegroup": 2
},
{
"id": "mp-1027913",
"created_at": "2022-09-04T14:39:11.856142Z",
"structure_string": "Mg14 Zn1 Sb1\n1.0\n6.310358 -0.093489 0.000000\n-3.236143 5.605164 0.000000\n0.000000 0.000000 10.286815\nMg Zn Sb\n14 1 1\ndirect\n0.168521 0.334260 0.625000 Mg\n0.168181 0.834090 0.625000 Mg\n0.668883 0.333915 0.125000 Mg\n0.666471 0.333610 0.625000 Mg\n0.668883 0.834967 0.125000 Mg\n0.666471 0.832859 0.625000 Mg\n0.331893 0.170129 0.372697 Mg\n0.331893 0.170129 0.877303 Mg\n0.331893 0.661764 0.372697 Mg\n0.331893 0.661764 0.877303 Mg\n0.835896 0.167948 0.373402 Mg\n0.835896 0.167948 0.876598 Mg\n0.831509 0.665755 0.376819 Mg\n0.831509 0.665755 0.873181 Mg\n0.163522 0.331761 0.125000 Zn\n0.166688 0.833343 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"volume": 360.7385192634529,
"volume_molar": 13.57761337849053,
"formula_full": "Mg14 Zn1 Sb1",
"formula_reduced": "Mg14ZnSb",
"formula_anonymous": "ABC14",
"energy": -28.29979563,
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"updated_at": "2021-11-28T01:34:25.377000Z",
"spacegroup": 38
},
{
"id": "mp-16498",
"created_at": "2022-09-04T14:39:11.930629Z",
"structure_string": "Sm1 Al8 Cu4\n1.0\n-4.415517 4.415517 2.580528\n4.415517 -4.415517 2.580528\n4.415517 4.415517 -2.580528\nSm Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.348590 0.348590 Al\n0.348590 0.000000 0.348590 Al\n0.651410 0.000000 0.651410 Al\n0.000000 0.651410 0.651410 Al\n0.500000 0.720159 0.220159 Al\n0.720159 0.500000 0.220159 Al\n0.279841 0.500000 0.779841 Al\n0.500000 0.279841 0.779841 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Al-Cu-Sm",
"density": 5.119017488598767,
"density_atomic": 0.06459689794315844,
"volume": 201.24805391489934,
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"formula_full": "Sm1 Al8 Cu4",
"formula_reduced": "Sm(Al2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -55.20042856,
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"updated_at": "2021-11-28T01:34:43.554000Z",
"spacegroup": 139
},
{
"id": "mp-557030",
"created_at": "2022-09-04T14:39:11.899228Z",
"structure_string": "Na1 W2 Br6 O2\n1.0\n1.937122 9.006063 0.000000\n-1.937122 9.006063 0.000000\n0.000000 6.929523 8.888499\nNa W Br O\n1 2 6 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000673 0.000673 0.174139 W\n0.999327 0.999327 0.825861 W\n0.874447 0.874447 0.462435 Br\n0.128506 0.128506 0.870429 Br\n0.130606 0.130606 0.201622 Br\n0.125553 0.125553 0.537565 Br\n0.869394 0.869394 0.798378 Br\n0.871494 0.871494 0.129571 Br\n0.501252 0.501252 0.828554 O\n0.498748 0.498748 0.171446 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Na-O-W",
"density": 4.830029967017315,
"density_atomic": 0.03546845797281141,
"volume": 310.13471204279944,
"volume_molar": 16.978862640761868,
"formula_full": "Na1 W2 Br6 O2",
"formula_reduced": "NaW2(Br3O)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 12
},
{
"id": "mp-1224912",
"created_at": "2022-09-04T14:39:11.900811Z",
"structure_string": "Fe4 Si4 W4\n1.0\n2.409757 -4.140393 0.000000\n2.409757 4.140393 0.000000\n0.000000 0.000000 7.549379\nFe Si W\n4 4 4\ndirect\n0.998173 0.001827 0.258522 Fe\n0.998173 0.001827 0.741478 Fe\n0.830092 0.653683 0.000000 Fe\n0.346317 0.169908 0.000000 Fe\n0.835354 0.164646 0.000000 Si\n0.167351 0.338206 0.500000 Si\n0.661794 0.832649 0.500000 Si\n0.167276 0.832724 0.500000 Si\n0.332036 0.667964 0.189075 W\n0.665640 0.334360 0.319600 W\n0.665640 0.334360 0.680400 W\n0.332036 0.667964 0.810925 W\n",
"nsites": 12,
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"elements": [
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],
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"density": 11.80635337104333,
"density_atomic": 0.07965723097274785,
"volume": 150.6454574614251,
"volume_molar": 7.560067914060785,
"formula_full": "Fe4 Si4 W4",
"formula_reduced": "FeSiW",
"formula_anonymous": "ABC",
"energy": -110.01223146,
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"updated_at": "2021-11-28T01:34:33.753000Z",
"spacegroup": 38
},
{
"id": "mp-9741",
"created_at": "2022-09-04T14:39:11.926373Z",
"structure_string": "Na3 Cd2 Ir1 O6\n1.0\n4.997902 2.897318 0.000000\n-4.997902 2.897318 0.000000\n0.000000 1.993904 5.382370\nNa Cd Ir O\n3 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.164420 0.835580 0.500000 Na\n0.835580 0.164420 0.500000 Na\n0.332600 0.667400 0.000000 Cd\n0.667400 0.332600 0.000000 Cd\n0.000000 0.000000 0.000000 Ir\n0.218707 0.218707 0.204779 O\n0.781293 0.781293 0.795221 O\n0.640935 0.929754 0.214669 O\n0.070246 0.359065 0.785331 O\n0.929754 0.640935 0.214669 O\n0.359065 0.070246 0.785331 O\n",
"nsites": 12,
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"elements": [
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"density": 6.199949465505561,
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"formula_full": "Na3 Cd2 Ir1 O6",
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{
"id": "mp-1341349",
"created_at": "2022-09-04T14:39:11.877975Z",
"structure_string": "Cu9 Se8\n1.0\n-3.869760 0.000000 0.000000\n1.933182 3.395040 0.000000\n-0.098821 -2.130132 -26.182743\nCu Se\n9 8\ndirect\n0.272295 0.640642 0.031993 Cu\n0.725286 0.281643 0.153195 Cu\n0.370123 0.630299 0.218543 Cu\n0.751228 0.252548 0.343339 Cu\n0.125132 0.878393 0.465453 Cu\n0.499912 0.503891 0.590111 Cu\n0.874238 0.128936 0.714753 Cu\n0.248286 0.752210 0.838282 Cu\n0.596797 0.361918 0.957886 Cu\n0.938398 0.002120 0.995695 Se\n0.382863 0.633172 0.121956 Se\n0.712512 0.278520 0.250455 Se\n0.466469 0.528743 0.498195 Se\n0.091616 0.903296 0.373624 Se\n0.841222 0.154409 0.622713 Se\n0.215343 0.779573 0.746470 Se\n0.587905 0.402061 0.868210 Se\n",
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"elements": [
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"density": 5.8101191944405,
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"volume": 343.9886154552156,
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"formula_full": "Cu9 Se8",
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"updated_at": "2021-11-28T01:34:37.942000Z",
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{
"id": "mp-978089",
"created_at": "2022-09-04T14:39:11.882238Z",
"structure_string": "Pr2 Ir1 Au1\n1.0\n0.000000 3.658200 3.658200\n3.658200 0.000000 3.658200\n3.658200 3.658200 0.000000\nPr Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"density": 11.379902829518914,
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"volume": 97.91119065873599,
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"formula_full": "Pr2 Ir1 Au1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:38.591000Z",
"spacegroup": 225
},
{
"id": "mp-1206087",
"created_at": "2022-09-04T14:39:11.882748Z",
"structure_string": "Ni2 P4 W2\n1.0\n1.683856 -2.916525 0.000000\n1.683856 2.916525 0.000000\n0.000000 0.000000 11.272804\nNi P W\n2 4 2\ndirect\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.333333 0.666667 0.137865 P\n0.666667 0.333333 0.862135 P\n0.666667 0.333333 0.637865 P\n0.333333 0.666667 0.362135 P\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n",
"nsites": 8,
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"formula_full": "Ni2 P4 W2",
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"spacegroup": 194
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{
"id": "mp-17553",
"created_at": "2022-09-04T14:39:11.885090Z",
"structure_string": "Ti4 Mn8 Si10\n1.0\n-2.417561 3.626383 8.238752\n2.417561 -3.626383 8.238752\n2.417561 3.626383 -8.238752\nTi Mn Si\n4 8 10\ndirect\n0.688005 0.438005 0.750000 Ti\n0.311995 0.061995 0.750000 Ti\n0.311995 0.561995 0.250000 Ti\n0.688005 0.938005 0.250000 Ti\n0.285797 0.655371 0.630426 Mn\n0.714203 0.344629 0.369574 Mn\n0.975055 0.844629 0.130426 Mn\n0.024945 0.155371 0.869574 Mn\n0.682528 0.936733 0.745794 Mn\n0.317472 0.063267 0.254206 Mn\n0.809061 0.563267 0.245794 Mn\n0.190939 0.436733 0.754206 Mn\n0.458418 0.559638 0.898780 Si\n0.541582 0.440362 0.101220 Si\n0.339142 0.940362 0.398780 Si\n0.660858 0.059638 0.601220 Si\n0.606639 0.796130 0.810509 Si\n0.393361 0.203870 0.189491 Si\n0.014379 0.703870 0.310509 Si\n0.985621 0.296130 0.689491 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.240698608731248,
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"formula_full": "Ti4 Mn8 Si10",
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"energy_uncorrected": -167.05805089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.173309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.888000Z",
"spacegroup": 72
},
{
"id": "mp-1228882",
"created_at": "2022-09-04T14:39:11.894558Z",
"structure_string": "As7 Rh12\n1.0\n0.000000 0.000000 -3.727079\n-4.703496 -8.146693 0.000000\n-4.703496 8.146693 0.000000\nAs Rh\n7 12\ndirect\n0.587664 0.000000 0.000000 As\n0.749875 0.286512 0.841603 As\n0.749875 0.158397 0.444909 As\n0.749875 0.555091 0.713488 As\n0.253238 0.715208 0.161312 As\n0.253238 0.838688 0.553896 As\n0.253238 0.446104 0.284792 As\n0.755491 0.990187 0.748538 Rh\n0.755491 0.251462 0.241650 Rh\n0.755491 0.758350 0.009813 Rh\n0.254526 0.007571 0.235575 Rh\n0.254526 0.764425 0.771996 Rh\n0.254526 0.228004 0.992429 Rh\n0.754297 0.515497 0.134039 Rh\n0.754297 0.865961 0.381458 Rh\n0.754297 0.618542 0.484503 Rh\n0.247686 0.483185 0.862515 Rh\n0.247686 0.137485 0.620671 Rh\n0.247686 0.379329 0.516815 Rh\n",
"nsites": 19,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 10.228042464816548,
"density_atomic": 0.06652009753725478,
"volume": 285.6279636294729,
"volume_molar": 9.053114747204454,
"formula_full": "As7 Rh12",
"formula_reduced": "As7Rh12",
"formula_anonymous": "A7B12",
"energy": -128.67119552,
"energy_per_atom": -6.7721681852631574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.67119552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.402000Z",
"spacegroup": 143
}
]
}