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{
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"results": [
{
"id": "mp-29750",
"created_at": "2022-09-04T14:41:16.279462Z",
"structure_string": "Cs2 Mg2 Br6\n1.0\n3.909889 -6.772126 0.000000\n3.909889 6.772126 0.000000\n0.000000 0.000000 6.622762\nCs Mg Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.685374 0.842687 0.250000 Br\n0.842687 0.157313 0.750000 Br\n0.157313 0.842687 0.250000 Br\n0.314626 0.157313 0.750000 Br\n0.842687 0.685374 0.750000 Br\n0.157313 0.314626 0.250000 Br\n",
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{
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"structure_string": "Li2 Zr4 O8\n1.0\n0.000000 4.559597 4.559597\n4.559597 0.000000 4.559597\n4.559597 4.559597 0.000000\nLi Zr O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.125000 0.625000 0.125000 Zr\n0.887430 0.887430 0.887430 O\n0.912289 0.362570 0.362570 O\n0.362570 0.912289 0.362570 O\n0.362570 0.362570 0.912289 O\n0.887430 0.887430 0.337711 O\n0.887430 0.337711 0.887430 O\n0.337711 0.887430 0.887430 O\n0.362570 0.362570 0.362570 O\n",
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"chemical_system": "Li-O-Zr",
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"volume": 189.58735751857935,
"volume_molar": 8.155155380666638,
"formula_full": "Li2 Zr4 O8",
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"updated_at": "2021-11-28T01:35:25.490000Z",
"spacegroup": 227
},
{
"id": "mp-24051",
"created_at": "2022-09-04T14:41:16.276034Z",
"structure_string": "Er2 H2 Cl2\n1.0\n9.362310 -1.856786 0.000000\n9.362310 1.856786 0.000000\n8.994062 0.000000 3.194895\nEr H Cl\n2 2 2\ndirect\n0.881497 0.881497 0.881497 Er\n0.118503 0.118503 0.118503 Er\n0.803322 0.803322 0.803322 H\n0.196678 0.196678 0.196678 H\n0.391156 0.391156 0.391156 Cl\n0.608844 0.608844 0.608844 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "Cl-Er-H",
"density": 6.090895904235575,
"density_atomic": 0.05401567343259087,
"volume": 111.07887060757892,
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"formula_full": "Er2 H2 Cl2",
"formula_reduced": "ErHCl",
"formula_anonymous": "ABC",
"energy": -29.28291778,
"energy_per_atom": -4.880486296666667,
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"updated_at": "2021-11-28T01:35:16.603000Z",
"spacegroup": 166
},
{
"id": "mp-8753",
"created_at": "2022-09-04T14:41:16.282350Z",
"structure_string": "K4 Hg1 P2\n1.0\n9.261068 -2.852443 0.000000\n9.261068 2.852443 0.000000\n8.382506 0.000000 4.861833\nK Hg P\n4 1 2\ndirect\n0.207461 0.207461 0.207461 K\n0.792539 0.792539 0.792539 K\n0.391306 0.391306 0.391306 K\n0.608694 0.608694 0.608694 K\n0.000000 0.000000 0.000000 Hg\n0.088624 0.088624 0.088624 P\n0.911376 0.911376 0.911376 P\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"chemical_system": "Hg-K-P",
"density": 2.708215561404081,
"density_atomic": 0.027251471599833654,
"volume": 256.866862193333,
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"formula_full": "K4 Hg1 P2",
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"formula_anonymous": "AB2C4",
"energy": -18.13498641,
"energy_per_atom": -2.590712344285714,
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"updated_at": "2021-11-28T01:35:18.053000Z",
"spacegroup": 166
},
{
"id": "mp-1209613",
"created_at": "2022-09-04T14:41:16.287311Z",
"structure_string": "Rb8 Lu4 Cl20\n1.0\n7.349529 0.000000 0.000000\n0.000000 9.460635 0.000000\n0.000000 0.000000 14.880835\nRb Lu Cl\n8 4 20\ndirect\n0.250000 0.663826 0.917067 Rb\n0.750000 0.336174 0.082933 Rb\n0.750000 0.836174 0.417067 Rb\n0.250000 0.163826 0.582933 Rb\n0.250000 0.976247 0.211989 Rb\n0.750000 0.023753 0.788011 Rb\n0.750000 0.523753 0.711989 Rb\n0.250000 0.476247 0.288011 Rb\n0.250000 0.678877 0.565126 Lu\n0.750000 0.321123 0.434874 Lu\n0.750000 0.821123 0.065126 Lu\n0.250000 0.178877 0.934874 Lu\n0.250000 0.520481 0.703490 Cl\n0.750000 0.479519 0.296510 Cl\n0.750000 0.979519 0.203490 Cl\n0.250000 0.020481 0.796510 Cl\n0.505800 0.834499 0.618232 Cl\n0.494200 0.165501 0.381768 Cl\n0.494200 0.665501 0.118232 Cl\n0.005800 0.165501 0.381768 Cl\n0.505800 0.334499 0.881768 Cl\n0.994200 0.834499 0.618232 Cl\n0.994200 0.334499 0.881768 Cl\n0.005800 0.665501 0.118232 Cl\n0.250000 0.787585 0.403929 Cl\n0.750000 0.212415 0.596071 Cl\n0.750000 0.712415 0.903929 Cl\n0.250000 0.287585 0.096071 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
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"elements": [
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"Lu",
"Cl"
],
"chemical_system": "Cl-Lu-Rb",
"density": 3.358480510934463,
"density_atomic": 0.03092736229621783,
"volume": 1034.682482570243,
"volume_molar": 19.471886099825785,
"formula_full": "Rb8 Lu4 Cl20",
"formula_reduced": "Rb2LuCl5",
"formula_anonymous": "AB2C5",
"energy": -144.24893249,
"energy_per_atom": -4.5077791403125,
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"updated_at": "2021-11-28T01:35:19.066000Z",
"spacegroup": 62
},
{
"id": "mp-1079083",
"created_at": "2022-09-04T14:41:16.299243Z",
"structure_string": "Si4 Pd4\n1.0\n-4.146270 4.146270 2.324478\n4.146270 -4.146270 2.324478\n4.146270 4.146270 -2.324478\nSi Pd\n4 4\ndirect\n0.889205 0.389205 0.278411 Si\n0.110795 0.610795 0.721589 Si\n0.610795 0.889205 0.500000 Si\n0.389205 0.110795 0.500000 Si\n0.678332 0.178332 0.856663 Pd\n0.321668 0.821668 0.143337 Pd\n0.821668 0.678332 0.500000 Pd\n0.178332 0.321668 0.500000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Pd"
],
"chemical_system": "Pd-Si",
"density": 5.589185732095392,
"density_atomic": 0.05004830765149958,
"volume": 159.84556472331187,
"volume_molar": 12.032656132818431,
"formula_full": "Si4 Pd4",
"formula_reduced": "SiPd",
"formula_anonymous": "AB",
"energy": -45.3854562,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:15.965000Z",
"spacegroup": 140
},
{
"id": "mp-1209856",
"created_at": "2022-09-04T14:41:16.302496Z",
"structure_string": "Nb1 H4\n1.0\n-2.182108 2.182108 2.182108\n2.182108 -2.182108 2.182108\n2.182108 2.182108 -2.182108\nNb H\n1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "H-Nb",
"density": 3.873067483114067,
"density_atomic": 0.12030433823236221,
"volume": 41.56126099411921,
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"formula_full": "Nb1 H4",
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"formula_anonymous": "AB4",
"energy": -22.45307878,
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"energy_above_hull": null,
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"energy_uncorrected": -21.73707878,
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"updated_at": "2021-11-28T01:35:11.518000Z",
"spacegroup": 229
},
{
"id": "mp-672226",
"created_at": "2022-09-04T14:41:16.308644Z",
"structure_string": "Ba4 Mn4 Si8\n1.0\n4.417937 0.000000 0.000000\n0.000000 6.829996 0.000000\n0.000000 0.000000 13.237466\nBa Mn Si\n4 4 8\ndirect\n0.750000 0.766934 0.097678 Ba\n0.250000 0.733066 0.597678 Ba\n0.250000 0.233066 0.902322 Ba\n0.750000 0.266934 0.402322 Ba\n0.250000 0.778412 0.348658 Mn\n0.750000 0.221588 0.651342 Mn\n0.250000 0.278412 0.151342 Mn\n0.750000 0.721588 0.848658 Mn\n0.250000 0.027511 0.249017 Si\n0.750000 0.774600 0.370514 Si\n0.250000 0.225400 0.629486 Si\n0.750000 0.472489 0.749017 Si\n0.250000 0.725400 0.870514 Si\n0.250000 0.527511 0.250983 Si\n0.750000 0.972489 0.750983 Si\n0.750000 0.274600 0.129486 Si\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-Mn-Si",
"density": 4.131225203704749,
"density_atomic": 0.040056699013329186,
"volume": 399.4338124236316,
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"formula_full": "Ba4 Mn4 Si8",
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"spacegroup": 62
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{
"id": "mp-1190703",
"created_at": "2022-09-04T14:41:16.315533Z",
"structure_string": "Tb4 Cr4 B16\n1.0\n5.943769 0.000000 0.000000\n0.000000 11.484403 0.000000\n0.000000 0.000000 3.460565\nTb Cr B\n4 4 16\ndirect\n0.625078 0.349120 0.000000 Tb\n0.374922 0.650880 0.000000 Tb\n0.125078 0.150880 0.000000 Tb\n0.874922 0.849120 0.000000 Tb\n0.622019 0.079121 0.000000 Cr\n0.377981 0.920879 0.000000 Cr\n0.122019 0.420879 0.000000 Cr\n0.877981 0.579121 0.000000 Cr\n0.780701 0.183607 0.500000 B\n0.219299 0.816393 0.500000 B\n0.280701 0.316393 0.500000 B\n0.719299 0.683607 0.500000 B\n0.862583 0.032615 0.500000 B\n0.137417 0.967385 0.500000 B\n0.362583 0.467385 0.500000 B\n0.637417 0.532615 0.500000 B\n0.887202 0.453485 0.500000 B\n0.112798 0.546515 0.500000 B\n0.387202 0.046515 0.500000 B\n0.612798 0.953485 0.500000 B\n0.976045 0.308816 0.500000 B\n0.023955 0.691184 0.500000 B\n0.476045 0.191184 0.500000 B\n0.523955 0.808816 0.500000 B\n",
"nsites": 24,
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"elements": [
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"volume": 236.22037659155043,
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"updated_at": "2021-11-28T01:35:16.803000Z",
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{
"id": "mp-505321",
"created_at": "2022-09-04T14:41:16.318469Z",
"structure_string": "Cs4 Nb4 Cu8 Te16\n1.0\n6.057652 0.000000 0.000000\n0.000000 8.344996 0.000000\n0.000000 0.000000 21.034351\nCs Nb Cu Te\n4 4 8 16\ndirect\n0.014817 0.703572 0.438359 Cs\n0.514817 0.296428 0.561641 Cs\n0.514817 0.796428 0.938359 Cs\n0.014817 0.203572 0.061641 Cs\n0.259116 0.703554 0.147259 Nb\n0.759116 0.296446 0.852741 Nb\n0.759116 0.796446 0.647259 Nb\n0.259116 0.203554 0.352741 Nb\n0.266610 0.961411 0.247168 Cu\n0.766610 0.038589 0.752832 Cu\n0.766610 0.538589 0.747168 Cu\n0.266610 0.461411 0.252832 Cu\n0.259338 0.795732 0.647002 Cu\n0.759338 0.204268 0.352998 Cu\n0.759338 0.704268 0.147002 Cu\n0.259338 0.295732 0.852998 Cu\n0.512132 0.963043 0.144093 Te\n0.012132 0.036957 0.855907 Te\n0.012132 0.536957 0.644093 Te\n0.512132 0.463043 0.355907 Te\n0.513361 0.946356 0.349045 Te\n0.013361 0.053644 0.650955 Te\n0.013361 0.553644 0.849045 Te\n0.513361 0.446356 0.150955 Te\n0.002202 0.711037 0.250449 Te\n0.502202 0.288963 0.749551 Te\n0.502202 0.788963 0.750449 Te\n0.002202 0.211037 0.249551 Te\n0.006923 0.690734 0.045199 Te\n0.506923 0.309266 0.954801 Te\n0.506923 0.809266 0.545199 Te\n0.006923 0.190734 0.454801 Te\n",
"nsites": 32,
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"elements": [
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"Te"
],
"chemical_system": "Cs-Cu-Nb-Te",
"density": 5.392786009813936,
"density_atomic": 0.030094727025044097,
"volume": 1063.3091961050313,
"volume_molar": 20.010617657334194,
"formula_full": "Cs4 Nb4 Cu8 Te16",
"formula_reduced": "CsNb(CuTe2)2",
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"energy": -149.6186165,
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"updated_at": "2021-11-28T01:35:17Z",
"spacegroup": 33
},
{
"id": "mp-18360",
"created_at": "2022-09-04T14:41:16.312827Z",
"structure_string": "Ca5 P12 Ir19\n1.0\n6.341637 -10.984038 0.000000\n6.341637 10.984038 0.000000\n0.000000 0.000000 4.000442\nCa P Ir\n5 12 19\ndirect\n0.000000 0.182441 0.500000 Ca\n0.817559 0.817559 0.500000 Ca\n0.182441 0.000000 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.000000 Ca\n0.484343 0.311280 0.500000 P\n0.819521 0.000000 0.000000 P\n0.180479 0.180479 0.000000 P\n0.000000 0.819521 0.000000 P\n0.357971 0.000000 0.000000 P\n0.688720 0.173064 0.500000 P\n0.826936 0.515657 0.500000 P\n0.515657 0.826936 0.500000 P\n0.173064 0.688720 0.500000 P\n0.311280 0.484343 0.500000 P\n0.000000 0.357971 0.000000 P\n0.642029 0.642029 0.000000 P\n0.802485 0.180636 0.000000 Ir\n0.378150 0.197515 0.000000 Ir\n0.638717 0.508197 0.500000 Ir\n0.869480 0.361283 0.500000 Ir\n0.361283 0.869480 0.500000 Ir\n0.508197 0.638717 0.500000 Ir\n0.130520 0.491803 0.500000 Ir\n0.819364 0.621850 0.000000 Ir\n0.621850 0.819364 0.000000 Ir\n0.180636 0.802485 0.000000 Ir\n0.197515 0.378150 0.000000 Ir\n0.000000 0.712723 0.500000 Ir\n0.287277 0.287277 0.500000 Ir\n0.712723 0.000000 0.500000 Ir\n0.000000 0.538482 0.000000 Ir\n0.461518 0.461518 0.000000 Ir\n0.538482 0.000000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.491803 0.130520 0.500000 Ir\n",
"nsites": 36,
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"elements": [
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"P",
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],
"chemical_system": "Ca-Ir-P",
"density": 12.586123799198159,
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"volume": 557.3158309167505,
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"formula_full": "Ca5 P12 Ir19",
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"formula_anonymous": "A5B12C19",
"energy": -268.8564676,
"energy_per_atom": -7.468235211111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.8564676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.768000Z",
"spacegroup": 189
},
{
"id": "mp-1218574",
"created_at": "2022-09-04T14:41:16.313003Z",
"structure_string": "Sr4 Hf3 Ti1 O12\n1.0\n5.732406 -0.000856 -0.001026\n-0.001369 8.233356 0.002648\n-0.001047 0.001925 5.737582\nSr Hf Ti O\n4 3 1 12\ndirect\n0.493513 0.243024 0.504075 Sr\n0.992146 0.243087 0.996843 Sr\n0.506487 0.756976 0.495925 Sr\n0.007854 0.756913 0.003157 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Ti\n0.720155 0.013634 0.267548 O\n0.193433 0.489660 0.193167 O\n0.306974 0.512328 0.693544 O\n0.767717 0.990178 0.779840 O\n0.279845 0.986366 0.732452 O\n0.806567 0.510340 0.806833 O\n0.693026 0.487672 0.306456 O\n0.232283 0.009822 0.220160 O\n0.004162 0.249273 0.527057 O\n0.498503 0.243529 0.975802 O\n0.995838 0.750727 0.472943 O\n0.501497 0.756471 0.024198 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sr-Ti",
"density": 6.903533753905248,
"density_atomic": 0.07385626243757286,
"volume": 270.7962647975185,
"volume_molar": 8.153866119464448,
"formula_full": "Sr4 Hf3 Ti1 O12",
"formula_reduced": "Sr4Hf3TiO12",
"formula_anonymous": "AB3C4D12",
"energy": -178.53892492,
"energy_per_atom": -8.926946246,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.29492492,
"band_gap": 2.5782,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.041000Z",
"spacegroup": 2
}
]
}