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{
"id": "mp-1026741",
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{
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{
"id": "mp-1216511",
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"structure_string": "V18 Ga2 Si2 Ge2\n1.0\n4.764553 0.000000 0.000000\n0.000000 4.769050 0.000000\n0.000000 0.000000 14.193234\nV Ga Si Ge\n18 2 2 2\ndirect\n0.500000 0.000000 0.750536 V\n0.500000 0.000000 0.416273 V\n0.500000 0.000000 0.082480 V\n0.243176 0.500000 0.003493 V\n0.245947 0.500000 0.666649 V\n0.249559 0.500000 0.329748 V\n0.000000 0.751927 0.836371 V\n0.000000 0.749596 0.499764 V\n0.000000 0.745039 0.164024 V\n0.500000 0.000000 0.918550 V\n0.500000 0.000000 0.583495 V\n0.500000 0.000000 0.248661 V\n0.756824 0.500000 0.003493 V\n0.754053 0.500000 0.666649 V\n0.750441 0.500000 0.329748 V\n0.000000 0.248073 0.836371 V\n0.000000 0.250404 0.499764 V\n0.000000 0.254961 0.164024 V\n0.500000 0.500000 0.834475 Ga\n0.500000 0.500000 0.499022 Ga\n0.500000 0.500000 0.166472 Si\n0.000000 0.000000 0.000672 Si\n0.000000 0.000000 0.667241 Ge\n0.000000 0.000000 0.332023 Ge\n",
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{
"id": "mp-1045647",
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"structure_string": "Li1 Co4 O8\n1.0\n2.873543 5.004983 0.000000\n-2.873543 5.004983 0.000000\n0.000000 1.655028 5.026890\nLi Co O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.246276 0.246276 0.017435 Co\n0.750505 0.249495 0.000000 Co\n0.249495 0.750505 0.000000 Co\n0.753724 0.753724 0.982565 Co\n0.110611 0.110611 0.813777 O\n0.612868 0.136279 0.802699 O\n0.136279 0.612868 0.802699 O\n0.607549 0.607549 0.796358 O\n0.889389 0.889389 0.186223 O\n0.387132 0.863721 0.197301 O\n0.863721 0.387132 0.197301 O\n0.392451 0.392451 0.203642 O\n",
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{
"id": "mp-1189316",
"created_at": "2022-09-04T14:45:33.733864Z",
"structure_string": "Ba1 Ta4 O14\n1.0\n6.506423 -3.789263 0.000000\n6.506423 3.789263 0.000000\n4.299601 0.000000 6.181059\nBa Ta O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.933238 0.308966 0.308966 O\n0.310191 0.939341 0.939341 O\n0.308966 0.308966 0.933238 O\n0.939341 0.939341 0.310191 O\n0.939341 0.310191 0.939341 O\n0.308966 0.933238 0.308966 O\n0.066762 0.691034 0.691034 O\n0.689809 0.060659 0.060659 O\n0.691034 0.691034 0.066762 O\n0.060659 0.060659 0.689809 O\n0.060659 0.689809 0.060659 O\n0.691034 0.066762 0.691034 O\n0.335716 0.335716 0.335716 O\n0.664284 0.664284 0.664284 O\n",
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{
"id": "mp-1189710",
"created_at": "2022-09-04T14:45:33.914600Z",
"structure_string": "Mg3 Si4 O13\n1.0\n4.676318 2.665464 0.000000\n-4.676318 2.665464 0.000000\n0.000000 1.608890 10.233859\nMg Si O\n3 4 13\ndirect\n0.500000 0.500000 0.500000 Mg\n0.175965 0.824035 0.500000 Mg\n0.824035 0.175965 0.500000 Mg\n0.411314 0.743812 0.771195 Si\n0.743812 0.411314 0.771195 Si\n0.588686 0.256188 0.228805 Si\n0.256188 0.588686 0.228805 Si\n0.562902 0.061253 0.825466 O\n0.061253 0.562902 0.825466 O\n0.437098 0.938747 0.174534 O\n0.938747 0.437098 0.174534 O\n0.558811 0.558811 0.823969 O\n0.441189 0.441189 0.176031 O\n0.458372 0.792688 0.610782 O\n0.792688 0.458372 0.610782 O\n0.541628 0.207312 0.389218 O\n0.207312 0.541628 0.389218 O\n0.123401 0.123401 0.583418 O\n0.876599 0.876599 0.416582 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Mn1 In1 Rh2\n1.0\n0.000000 3.150906 3.150906\n3.150906 0.000000 3.150906\n3.150906 3.150906 0.000000\nMn In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Li6 Sn6 P6 O24\n1.0\n3.978816 -6.891511 0.000000\n3.978816 6.891511 0.000000\n0.000000 0.000000 10.273084\nLi Sn P O\n6 6 6 24\ndirect\n0.211312 0.978637 0.251763 Li\n0.021363 0.232675 0.251763 Li\n0.232675 0.021363 0.751763 Li\n0.767325 0.788688 0.251763 Li\n0.788688 0.767325 0.751763 Li\n0.978637 0.211312 0.751763 Li\n0.005652 0.574617 0.473326 Sn\n0.568965 0.994348 0.473326 Sn\n0.425383 0.431035 0.473326 Sn\n0.431035 0.425383 0.973326 Sn\n0.574617 0.005652 0.973326 Sn\n0.994348 0.568965 0.973326 Sn\n0.000000 0.000000 0.499752 P\n0.000000 0.000000 0.999752 P\n0.333333 0.666667 0.195105 P\n0.333333 0.666667 0.754342 P\n0.666667 0.333333 0.695105 P\n0.666667 0.333333 0.254342 P\n0.097948 0.887185 0.443205 O\n0.222206 0.769742 0.144584 O\n0.229564 0.775920 0.807098 O\n0.224080 0.453644 0.807098 O\n0.333333 0.666667 0.345930 O\n0.000000 0.000000 0.150358 O\n0.333333 0.666667 0.604030 O\n0.112815 0.210763 0.443205 O\n0.230258 0.452464 0.144584 O\n0.547536 0.777794 0.144584 O\n0.210763 0.112815 0.943205 O\n0.546356 0.770436 0.807098 O\n0.452464 0.230258 0.644584 O\n0.789237 0.902052 0.443205 O\n0.453644 0.224080 0.307098 O\n0.770436 0.546356 0.307098 O\n0.666667 0.333333 0.845930 O\n0.666667 0.333333 0.104030 O\n0.902052 0.789237 0.943205 O\n0.777794 0.547536 0.644584 O\n0.769742 0.222206 0.644584 O\n0.775920 0.229564 0.307098 O\n0.887185 0.097948 0.943205 O\n0.000000 0.000000 0.650358 O\n",
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{
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{
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{
"id": "mp-1190121",
"created_at": "2022-09-04T14:45:34.081919Z",
"structure_string": "La3 Ni13 B2\n1.0\n-2.537029 -4.394263 -0.002757\n-2.524878 4.387247 0.001379\n-0.003088 -0.005348 -11.108179\nLa Ni B\n3 13 2\ndirect\n0.000024 0.000000 0.000138 La\n0.999884 0.000000 0.328587 La\n0.000092 0.000000 0.671495 La\n0.500072 0.000000 0.499907 Ni\n0.499919 0.499946 0.499852 Ni\n0.999973 0.500054 0.499852 Ni\n0.332585 0.665499 0.316549 Ni\n0.667086 0.334501 0.316549 Ni\n0.667256 0.334216 0.683712 Ni\n0.333040 0.665784 0.683712 Ni\n0.500272 0.000000 0.131904 Ni\n0.500351 0.499888 0.132076 Ni\n0.000463 0.500112 0.132076 Ni\n0.499741 0.000000 0.867846 Ni\n0.499636 0.500107 0.867631 Ni\n0.999529 0.499893 0.867631 Ni\n0.334031 0.668085 0.000240 B\n0.665946 0.331915 0.000240 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Ni",
"B"
],
"chemical_system": "B-La-Ni",
"density": 8.080241145490032,
"density_atomic": 0.07290834389202439,
"volume": 246.8853225723738,
"volume_molar": 8.259878689493558,
"formula_full": "La3 Ni13 B2",
"formula_reduced": "La3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -109.96671197,
"energy_per_atom": -6.109261776111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.96671197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9989266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.136000Z",
"spacegroup": 191
},
{
"id": "mp-8765",
"created_at": "2022-09-04T14:45:34.640769Z",
"structure_string": "Na4 Co2 S4\n1.0\n-2.785873 3.185992 5.717390\n2.785873 -3.185992 5.717390\n2.785873 3.185992 -5.717390\nNa Co S\n4 2 4\ndirect\n0.513516 0.856675 0.656841 Na\n0.800167 0.643325 0.156841 Na\n0.486484 0.143325 0.343159 Na\n0.199833 0.356675 0.843159 Na\n0.000000 0.250000 0.250000 Co\n0.000000 0.750000 0.750000 Co\n0.903321 0.109869 0.793452 S\n0.316417 0.609869 0.706548 S\n0.096679 0.890131 0.206548 S\n0.683583 0.390131 0.293452 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Co",
"S"
],
"chemical_system": "Co-Na-S",
"density": 2.7657428340465775,
"density_atomic": 0.049264740067735284,
"volume": 202.98493377313588,
"volume_molar": 12.224038433411021,
"formula_full": "Na4 Co2 S4",
"formula_reduced": "Na2CoS2",
"formula_anonymous": "AB2C2",
"energy": -45.01107876,
"energy_per_atom": -4.501107876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.99907876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2118908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.469000Z",
"spacegroup": 72
}
]
}