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{
"id": "mp-1184396",
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{
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{
"id": "mp-753826",
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"structure_string": "Li4 Cu4 S4\n1.0\n3.711454 0.000000 0.000000\n0.000000 3.722096 0.000000\n0.000000 0.000000 12.249916\nLi Cu S\n4 4 4\ndirect\n0.250000 0.264076 0.078437 Li\n0.750000 0.764076 0.421563 Li\n0.250000 0.235924 0.578437 Li\n0.750000 0.735924 0.921563 Li\n0.250000 0.779681 0.250143 Cu\n0.750000 0.279681 0.249857 Cu\n0.250000 0.720319 0.750143 Cu\n0.750000 0.220319 0.749857 Cu\n0.750000 0.764301 0.123129 S\n0.250000 0.264301 0.376871 S\n0.750000 0.735699 0.623129 S\n0.250000 0.235699 0.876871 S\n",
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{
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"structure_string": "Al2 Co1 Ir1\n1.0\n0.000000 2.952122 2.952122\n2.952122 0.000000 2.952122\n2.952122 2.952122 0.000000\nAl Co Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-568928",
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"structure_string": "Rb4 Fe2 I8\n1.0\n7.445795 0.000000 -2.627698\n0.000000 8.346050 0.000000\n0.040728 0.000000 10.491640\nRb Fe I\n4 2 8\ndirect\n0.201442 0.740214 0.039655 Rb\n0.289023 0.739314 0.582179 Rb\n0.710977 0.239314 0.417821 Rb\n0.798558 0.240214 0.960345 Rb\n0.796221 0.744899 0.210846 Fe\n0.203779 0.244899 0.789154 Fe\n0.628229 0.750383 0.948074 I\n0.583904 0.747726 0.358238 I\n0.009681 0.493661 0.268900 I\n0.371771 0.250383 0.051926 I\n0.985037 0.492503 0.725476 I\n0.416096 0.247726 0.641762 I\n0.990319 0.993661 0.731100 I\n0.014963 0.992503 0.274524 I\n",
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"density_atomic": 0.021443616467798077,
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"spacegroup": 4
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{
"id": "mp-1227282",
"created_at": "2022-09-04T14:42:56.777877Z",
"structure_string": "Be4 Si1 Ni1\n1.0\n0.000000 2.969852 2.969852\n2.969852 0.000000 2.969852\n2.969852 2.969852 0.000000\nBe Si Ni\n4 1 1\ndirect\n0.624416 0.624416 0.126751 Be\n0.624416 0.126751 0.624416 Be\n0.126751 0.624416 0.624416 Be\n0.624416 0.624416 0.624416 Be\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ni\n",
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},
{
"id": "mp-1520547",
"created_at": "2022-09-04T14:42:56.780170Z",
"structure_string": "Ca1 Dy1 Mn4 O12\n1.0\n0.000000 -3.705366 -3.792419\n0.000000 -3.705366 3.792419\n-7.496283 0.000000 0.000000\nCa Dy Mn O\n1 1 4 12\ndirect\n0.514188 0.485812 0.500000 Ca\n0.975425 0.024575 -0.000000 Dy\n0.494499 0.999568 0.252121 Mn\n0.494499 0.999568 0.747879 Mn\n0.000432 0.505501 0.747879 Mn\n0.000432 0.505501 0.252121 Mn\n0.295608 0.294741 0.245926 O\n0.705259 0.704392 0.245926 O\n0.705259 0.704392 0.754074 O\n0.295608 0.294741 0.754074 O\n0.202018 0.797982 0.196460 O\n0.798637 0.201363 0.287248 O\n0.798637 0.201363 0.712752 O\n0.202018 0.797982 0.803540 O\n0.554724 0.037654 -0.000000 O\n0.447029 0.942718 0.500000 O\n0.962346 0.445276 -0.000000 O\n0.057282 0.552971 0.500000 O\n",
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"formula_full": "Ca1 Dy1 Mn4 O12",
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{
"id": "mp-1239161",
"created_at": "2022-09-04T14:42:56.780476Z",
"structure_string": "Ta4 Cr12 Cu8 S32\n1.0\n11.411211 0.000000 0.039850\n0.000000 7.027357 0.000000\n0.037278 0.000000 11.965431\nTa Cr Cu S\n4 12 8 32\ndirect\n0.906404 0.090464 0.191447 Ta\n0.406404 0.909536 0.191447 Ta\n0.883560 0.611978 0.825071 Ta\n0.383560 0.388022 0.825071 Ta\n0.117721 0.893761 0.696502 Cr\n0.617721 0.106239 0.696502 Cr\n0.116354 0.364886 0.328760 Cr\n0.616354 0.635114 0.328760 Cr\n0.177698 0.625778 0.938520 Cr\n0.833129 0.379560 0.452673 Cr\n0.333129 0.620440 0.452673 Cr\n0.677698 0.374222 0.938520 Cr\n0.150885 0.149069 0.969039 Cr\n0.849352 0.865444 0.476807 Cr\n0.349351 0.134556 0.476807 Cr\n0.650885 0.850931 0.969039 Cr\n0.050999 0.395097 0.642442 Cu\n0.884738 0.617070 0.193294 Cu\n0.384738 0.382930 0.193294 Cu\n0.550998 0.604903 0.642442 Cu\n0.112821 0.877590 0.340670 Cu\n0.872839 0.133848 0.832315 Cu\n0.372839 0.866152 0.832315 Cu\n0.612821 0.122410 0.340670 Cu\n0.042013 0.858857 0.885540 S\n0.967931 0.140229 0.389934 S\n0.467931 0.859771 0.389934 S\n0.542013 0.141143 0.885540 S\n0.039835 0.329598 0.138291 S\n0.968720 0.683186 0.637953 S\n0.468720 0.316814 0.637953 S\n0.539835 0.670402 0.138291 S\n0.040128 0.396472 0.874548 S\n0.970441 0.599408 0.373006 S\n0.470441 0.400592 0.373006 S\n0.540128 0.603528 0.874548 S\n0.026075 0.840962 0.156120 S\n0.975230 0.109647 0.661742 S\n0.475230 0.890353 0.661742 S\n0.526075 0.159038 0.156120 S\n0.213257 0.880144 0.519057 S\n0.786776 0.112135 0.024768 S\n0.286776 0.887865 0.024768 S\n0.713257 0.119856 0.519057 S\n0.206177 0.375465 0.510145 S\n0.795210 0.618939 0.013348 S\n0.295210 0.381061 0.013348 S\n0.706177 0.624535 0.510145 S\n0.247803 0.122344 0.792158 S\n0.756997 0.890204 0.297224 S\n0.256997 0.109796 0.297224 S\n0.747803 0.877656 0.792158 S\n0.255187 0.625507 0.758015 S\n0.751722 0.391058 0.274612 S\n0.251722 0.608942 0.274612 S\n0.755187 0.374493 0.758015 S\n",
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{
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"structure_string": "Cu8 Sb8 O32\n1.0\n9.045387 0.000000 0.000000\n0.000000 6.856499 0.000000\n0.000000 0.258198 11.031186\nCu Sb O\n8 8 32\ndirect\n0.884816 0.161456 0.890995 Cu\n0.962052 0.618570 0.626621 Cu\n0.037948 0.381430 0.373379 Cu\n0.115184 0.838544 0.109005 Cu\n0.615184 0.161456 0.390995 Cu\n0.537948 0.618570 0.126621 Cu\n0.384816 0.838544 0.609005 Cu\n0.462052 0.381430 0.873379 Cu\n0.578644 0.890694 0.880259 Sb\n0.921356 0.890694 0.380259 Sb\n0.876455 0.421638 0.105278 Sb\n0.078644 0.109306 0.619741 Sb\n0.123545 0.578362 0.894722 Sb\n0.376455 0.578362 0.394722 Sb\n0.623545 0.421638 0.605278 Sb\n0.421356 0.109306 0.119741 Sb\n0.709264 0.923868 0.365069 O\n0.984794 0.360731 0.584550 O\n0.309517 0.828162 0.455070 O\n0.809517 0.171838 0.044930 O\n0.790736 0.923868 0.865069 O\n0.290736 0.076132 0.634931 O\n0.943974 0.888195 0.577480 O\n0.069498 0.570167 0.088592 O\n0.430502 0.570167 0.588592 O\n0.125368 0.660971 0.723836 O\n0.625368 0.339029 0.776164 O\n0.930502 0.429833 0.911408 O\n0.056026 0.111805 0.422520 O\n0.459776 0.110441 0.291420 O\n0.760324 0.630855 0.597136 O\n0.739676 0.630855 0.097136 O\n0.959776 0.889559 0.208580 O\n0.569498 0.429833 0.411408 O\n0.540224 0.889559 0.708580 O\n0.690483 0.171838 0.544930 O\n0.515206 0.360731 0.084550 O\n0.874632 0.339029 0.276164 O\n0.209264 0.076132 0.134931 O\n0.556026 0.888195 0.077480 O\n0.190483 0.828162 0.955070 O\n0.260324 0.369145 0.902864 O\n0.015206 0.639269 0.415450 O\n0.484794 0.639269 0.915450 O\n0.443974 0.111805 0.922520 O\n0.239676 0.369145 0.402864 O\n0.374632 0.660971 0.223836 O\n0.040224 0.110441 0.791420 O\n",
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{
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"structure_string": "Li2 H2 O2\n1.0\n3.591363 0.000000 0.000000\n0.000000 3.591363 0.000000\n0.000000 0.000000 4.410464\nLi H O\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.587026 H\n0.000000 0.500000 0.412974 H\n0.000000 0.500000 0.193022 O\n0.500000 0.000000 0.806978 O\n",
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{
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"structure_string": "Sr4 Be4 B4 O14\n1.0\n2.365163 -4.096583 0.000000\n2.365163 4.096583 0.000000\n0.000000 0.000000 15.591676\nSr Be B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.601381 Be\n0.333333 0.666667 0.398619 Be\n0.333333 0.666667 0.101381 Be\n0.333333 0.666667 0.898619 Be\n0.666667 0.333333 0.135516 B\n0.666667 0.333333 0.364484 B\n0.666667 0.333333 0.864484 B\n0.666667 0.333333 0.635516 B\n0.975535 0.368810 0.636587 O\n0.393275 0.024465 0.636587 O\n0.631190 0.606725 0.636587 O\n0.975535 0.606725 0.363413 O\n0.393275 0.368810 0.363413 O\n0.631190 0.606725 0.863413 O\n0.631190 0.024465 0.136587 O\n0.393275 0.024465 0.863413 O\n0.631190 0.024465 0.363413 O\n0.333333 0.666667 0.500000 O\n0.393275 0.368810 0.136587 O\n0.975535 0.606725 0.136587 O\n0.975535 0.368810 0.863413 O\n0.333333 0.666667 0.000000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Be-O-Sr",
"density": 3.593061787951688,
"density_atomic": 0.08605333697579758,
"volume": 302.13819607381964,
"volume_molar": 6.998149022034697,
"formula_full": "Sr4 Be4 B4 O14",
"formula_reduced": "Sr2Be2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -200.13443428,
"energy_per_atom": -7.6974782415384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.51643428,
"band_gap": 4.0798000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.472000Z",
"spacegroup": 188
},
{
"id": "mp-1225405",
"created_at": "2022-09-04T14:42:56.475587Z",
"structure_string": "Dy2 In3 Cu1\n1.0\n2.358199 -4.084520 0.000000\n2.358199 4.084520 0.000000\n0.000000 0.000000 7.450430\nDy In Cu\n2 3 1\ndirect\n0.000000 0.000000 0.277028 Dy\n0.000000 0.000000 0.737163 Dy\n0.333333 0.666667 0.516459 In\n0.333333 0.666667 0.947725 In\n0.666667 0.333333 0.067070 In\n0.666667 0.333333 0.454555 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"In",
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],
"chemical_system": "Cu-Dy-In",
"density": 8.480476596074862,
"density_atomic": 0.041804057673476724,
"volume": 143.52673720969435,
"volume_molar": 14.40563690500515,
"formula_full": "Dy2 In3 Cu1",
"formula_reduced": "Dy2In3Cu",
"formula_anonymous": "AB2C3",
"energy": -23.94480439,
"energy_per_atom": -3.990800731666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.94480439,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 2.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.545000Z",
"spacegroup": 156
}
]
}