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{
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{
"id": "mp-1175162",
"created_at": "2022-09-04T14:48:04.540106Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.118750 -0.018487 -0.802752\n-0.585092 6.418972 0.639263\n0.291421 0.188828 6.501242\nLi Mn Co O\n7 4 1 12\ndirect\n0.758106 0.255186 0.251554 Li\n0.757655 0.582302 0.924151 Li\n0.241893 0.078146 0.415113 Li\n0.246958 0.407743 0.071103 Li\n0.753042 0.925591 0.595563 Li\n0.242345 0.751030 0.742517 Li\n0.500000 0.166667 0.833334 Li\n0.000001 0.999234 0.000408 Mn\n0.000000 0.334100 0.666258 Mn\n0.500296 0.836831 0.162912 Mn\n0.499704 0.496503 0.503755 Mn\n0.000001 0.666667 0.333334 Co\n0.895502 0.281192 0.946995 O\n0.893620 0.616313 0.615206 O\n0.349487 0.102438 0.116859 O\n0.349004 0.451216 0.768591 O\n0.894091 0.949887 0.281264 O\n0.357260 0.773367 0.439375 O\n0.650513 0.230893 0.549808 O\n0.642741 0.559965 0.227291 O\n0.104497 0.052142 0.719671 O\n0.105909 0.383446 0.385403 O\n0.650996 0.882117 0.898075 O\n0.106379 0.717021 0.051461 O\n",
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{
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"structure_string": "Ho3 Mn3 Ni6\n1.0\n-3.606502 -3.606502 0.000000\n0.000000 3.606502 -3.606502\n3.457643 -3.457643 -7.064145\nHo Mn Ni\n3 3 6\ndirect\n0.319352 0.138704 0.041944 Ho\n0.803184 0.106367 0.590449 Ho\n0.190273 0.880546 0.429181 Ho\n0.679136 0.858272 0.962592 Mn\n0.000887 0.501774 0.997340 Mn\n0.501115 0.502229 0.496656 Mn\n0.750831 0.001662 0.244752 Ni\n0.248867 0.997735 0.749194 Ni\n0.750831 0.504417 0.244752 Ni\n0.248867 0.501939 0.749194 Ni\n0.253586 0.504417 0.244752 Ni\n0.753071 0.501939 0.749194 Ni\n",
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"formula_full": "Ho3 Mn3 Ni6",
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"updated_at": "2021-11-28T01:38:23.768000Z",
"spacegroup": 160
},
{
"id": "mp-1102955",
"created_at": "2022-09-04T14:48:04.551065Z",
"structure_string": "La2 Si4 Rh6\n1.0\n0.000000 0.000000 5.661524\n3.600316 4.930604 2.830762\n-3.600316 4.930604 2.830762\nLa Si Rh\n2 4 6\ndirect\n0.540767 0.750000 0.750000 La\n0.459233 0.250000 0.250000 La\n0.225192 0.578314 0.578314 Si\n0.774808 0.421686 0.421686 Si\n0.118179 0.078314 0.078314 Si\n0.881821 0.921686 0.921686 Si\n0.500000 0.215333 0.784667 Rh\n0.000000 0.715333 0.284667 Rh\n0.500000 0.784667 0.215333 Rh\n0.000000 0.284667 0.715333 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 12,
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"elements": [
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"chemical_system": "La-Rh-Si",
"density": 8.323904780931999,
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"formula_full": "La2 Si4 Rh6",
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"energy": -88.46943495,
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"spacegroup": 74
},
{
"id": "mp-1214534",
"created_at": "2022-09-04T14:48:04.532604Z",
"structure_string": "Ba10 Lu4 Zr2 Al4 O26\n1.0\n2.987671 -5.174798 0.000000\n2.987671 5.174798 0.000000\n0.000000 0.000000 24.920531\nBa Lu Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.542891 Ba\n0.666667 0.333333 0.457109 Ba\n0.666667 0.333333 0.042891 Ba\n0.333333 0.666667 0.957109 Ba\n0.000000 0.000000 0.138843 Ba\n0.000000 0.000000 0.861157 Ba\n0.000000 0.000000 0.638843 Ba\n0.000000 0.000000 0.361157 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.103803 Lu\n0.666667 0.333333 0.896197 Lu\n0.666667 0.333333 0.603803 Lu\n0.333333 0.666667 0.396197 Lu\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.680379 Al\n0.666667 0.333333 0.319621 Al\n0.666667 0.333333 0.180379 Al\n0.333333 0.666667 0.819621 Al\n0.503751 0.007502 0.157798 O\n0.496249 0.992498 0.842202 O\n0.992498 0.496249 0.157798 O\n0.496249 0.992498 0.657798 O\n0.007502 0.503751 0.842202 O\n0.503751 0.007502 0.342202 O\n0.503751 0.496249 0.157798 O\n0.007502 0.503751 0.657798 O\n0.496249 0.503751 0.842202 O\n0.992498 0.496249 0.342202 O\n0.496249 0.503751 0.657798 O\n0.503751 0.496249 0.342202 O\n0.163749 0.327499 0.051355 O\n0.836251 0.672501 0.948645 O\n0.672501 0.836251 0.051355 O\n0.836251 0.672501 0.551355 O\n0.327499 0.163749 0.948645 O\n0.163749 0.327499 0.448645 O\n0.163749 0.836251 0.051355 O\n0.327499 0.163749 0.551355 O\n0.836251 0.163749 0.948645 O\n0.672501 0.836251 0.448645 O\n0.836251 0.163749 0.551355 O\n0.163749 0.836251 0.448645 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
"nsites": 46,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ba-Lu-O-Zr",
"density": 5.989654567025948,
"density_atomic": 0.059695881674741,
"volume": 770.572419897165,
"volume_molar": 10.088033866075115,
"formula_full": "Ba10 Lu4 Zr2 Al4 O26",
"formula_reduced": "Ba5Lu2ZrAl2O13",
"formula_anonymous": "AB2C2D5E13",
"energy": -359.79584571000004,
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"updated_at": "2021-11-28T01:38:24.034000Z",
"spacegroup": 194
},
{
"id": "mp-864954",
"created_at": "2022-09-04T14:48:04.541866Z",
"structure_string": "Mg2 Mo2 N4\n1.0\n1.467243 -2.541340 0.000000\n1.467243 2.541340 0.000000\n0.000000 0.000000 10.604531\nMg Mo N\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.750000 Mo\n0.666667 0.333333 0.250000 Mo\n0.666667 0.333333 0.627370 N\n0.666667 0.333333 0.872630 N\n0.333333 0.666667 0.127370 N\n0.333333 0.666667 0.372630 N\n",
"nsites": 8,
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"elements": [
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"Mo",
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],
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"volume": 79.08357255640077,
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"formula_full": "Mg2 Mo2 N4",
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"updated_at": "2021-11-28T01:38:22.111000Z",
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},
{
"id": "mp-1226765",
"created_at": "2022-09-04T14:48:04.542876Z",
"structure_string": "Ce4 Sm1\n1.0\n13.927756 -1.695430 0.000000\n13.927756 1.695430 0.000000\n13.721371 0.000000 2.929310\nCe Sm\n4 1\ndirect\n0.596904 0.596904 0.596904 Ce\n0.199324 0.199324 0.199324 Ce\n0.800676 0.800676 0.800676 Ce\n0.403096 0.403096 0.403096 Ce\n0.000000 0.000000 0.000000 Sm\n",
"nsites": 5,
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"density": 8.532078391065118,
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"spacegroup": 166
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{
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"structure_string": "Y2 In1 Pb1\n1.0\n-5.942477 7.046245 9.815445\n5.942477 -7.046245 9.815445\n5.942477 7.046245 -9.815445\nY In Pb\n2 1 1\ndirect\n0.000000 0.258187 0.258187 Y\n0.000000 0.741813 0.741813 Y\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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],
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"density": 0.5048657643291554,
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"volume": 1643.975096231391,
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"formula_full": "Y2 In1 Pb1",
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{
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"structure_string": "Ca4 Co4 O10\n1.0\n-2.647878 2.770075 7.659628\n2.647878 -2.770075 7.659628\n2.647878 2.770075 -7.659628\nCa Co O\n4 4 10\ndirect\n0.587875 0.068822 0.435501 Ca\n0.412125 0.847625 0.480947 Ca\n0.133322 0.568822 0.480947 Ca\n0.866678 0.347625 0.435501 Ca\n0.191353 0.240434 0.931787 Co\n0.808647 0.740434 0.049081 Co\n0.000000 0.949223 0.949223 Co\n0.500000 0.449223 0.949223 Co\n0.574987 0.567883 0.858497 O\n0.425013 0.283510 0.992896 O\n0.209386 0.067883 0.992896 O\n0.790614 0.783510 0.858497 O\n0.865980 0.106412 0.472392 O\n0.134020 0.606412 0.240431 O\n0.760660 0.714915 0.448836 O\n0.239340 0.688176 0.954255 O\n0.766079 0.214915 0.954255 O\n0.233921 0.188176 0.448836 O\n",
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{
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{
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{
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"structure_string": "Ca10 Si3 S3 Cl2 O24\n1.0\n4.920270 -8.522158 0.000000\n4.920270 8.522158 0.000000\n0.000000 0.000000 6.821853\nCa Si S Cl O\n10 3 3 2 24\ndirect\n0.666667 0.333333 0.223834 Ca\n0.333333 0.666667 0.769346 Ca\n0.333333 0.666667 0.230654 Ca\n0.666667 0.333333 0.776166 Ca\n0.730342 0.972105 0.000000 Ca\n0.241763 0.269658 0.000000 Ca\n0.027895 0.758237 0.000000 Ca\n0.247411 0.993843 0.500000 Ca\n0.746432 0.752589 0.500000 Ca\n0.006157 0.253568 0.500000 Ca\n0.597096 0.626511 0.000000 Si\n0.029415 0.402904 0.000000 Si\n0.373489 0.970585 0.000000 Si\n0.411452 0.378016 0.500000 S\n0.966563 0.588548 0.500000 S\n0.621984 0.033437 0.500000 S\n0.000000 0.000000 0.254530 Cl\n0.000000 0.000000 0.745470 Cl\n0.402758 0.530925 0.000000 O\n0.128167 0.597242 0.000000 O\n0.469075 0.871833 0.000000 O\n0.588419 0.465035 0.500000 O\n0.876616 0.411581 0.500000 O\n0.534965 0.123384 0.500000 O\n0.649378 0.741816 0.194861 O\n0.092438 0.350622 0.194861 O\n0.258184 0.907562 0.194861 O\n0.357051 0.273715 0.675127 O\n0.916664 0.642949 0.675127 O\n0.726285 0.083336 0.675127 O\n0.357051 0.273715 0.324873 O\n0.916664 0.642949 0.324873 O\n0.726285 0.083336 0.324873 O\n0.649378 0.741816 0.805139 O\n0.092438 0.350622 0.805139 O\n0.258184 0.907562 0.805139 O\n0.672876 0.511369 0.000000 O\n0.838493 0.327124 0.000000 O\n0.488631 0.161507 0.000000 O\n0.352508 0.490362 0.500000 O\n0.137854 0.647492 0.500000 O\n0.509638 0.862146 0.500000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ca-Cl-O-S-Si",
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"density_atomic": 0.07341392112000292,
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"volume_molar": 8.202995655491778,
"formula_full": "Ca10 Si3 S3 Cl2 O24",
"formula_reduced": "Ca10Si3S3(ClO12)2",
"formula_anonymous": "A2B3C3D10E24",
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"formation_energy": null,
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"energy_uncorrected": -281.73524362,
"band_gap": 4.2895,
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"updated_at": "2021-11-28T01:38:23.007000Z",
"spacegroup": 174
},
{
"id": "mp-1211433",
"created_at": "2022-09-04T14:48:04.552866Z",
"structure_string": "Li12 Yb34 Hg18\n1.0\n-7.747006 7.747006 7.747006\n7.747006 -7.747006 7.747006\n7.747006 7.747006 -7.747006\nLi Yb Hg\n12 34 18\ndirect\n0.304854 0.152427 0.152427 Li\n0.695146 0.847573 0.847573 Li\n0.000000 0.152427 0.847573 Li\n0.000000 0.847573 0.152427 Li\n0.152427 0.304854 0.152427 Li\n0.847573 0.000000 0.152427 Li\n0.847573 0.695146 0.847573 Li\n0.152427 0.000000 0.847573 Li\n0.152427 0.152427 0.304854 Li\n0.847573 0.847573 0.695146 Li\n0.847573 0.152427 0.000000 Li\n0.152427 0.847573 0.000000 Li\n0.454613 0.454613 0.263203 Yb\n0.545387 0.545387 0.736797 Yb\n0.191411 0.191411 0.736797 Yb\n0.808589 0.545387 0.000000 Yb\n0.263203 0.454613 0.454613 Yb\n0.808589 0.808589 0.263203 Yb\n0.191411 0.454613 0.000000 Yb\n0.736797 0.545387 0.545387 Yb\n0.545387 0.808589 0.000000 Yb\n0.736797 0.191411 0.191411 Yb\n0.454613 0.191411 0.000000 Yb\n0.263203 0.808589 0.808589 Yb\n0.000000 0.808589 0.545387 Yb\n0.000000 0.191411 0.454613 Yb\n0.000000 0.545387 0.808589 Yb\n0.000000 0.454613 0.191411 Yb\n0.454613 0.263203 0.454613 Yb\n0.191411 0.000000 0.454613 Yb\n0.545387 0.736797 0.545387 Yb\n0.808589 0.000000 0.545387 Yb\n0.545387 0.000000 0.808589 Yb\n0.454613 0.000000 0.191411 Yb\n0.808589 0.263203 0.808589 Yb\n0.191411 0.736797 0.191411 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.750000 0.250000 Yb\n0.500000 0.250000 0.750000 Yb\n0.250000 0.500000 0.750000 Yb\n0.750000 0.500000 0.250000 Yb\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.587718 0.293859 0.293859 Hg\n0.412282 0.706141 0.706141 Hg\n0.000000 0.293859 0.706141 Hg\n0.000000 0.706141 0.293859 Hg\n0.293859 0.587718 0.293859 Hg\n0.706141 0.000000 0.293859 Hg\n0.706141 0.412282 0.706141 Hg\n0.293859 0.000000 0.706141 Hg\n0.293859 0.293859 0.587718 Hg\n0.706141 0.706141 0.412282 Hg\n0.706141 0.293859 0.000000 Hg\n0.293859 0.706141 0.000000 Hg\n0.000000 0.245159 0.245159 Hg\n0.000000 0.754841 0.754841 Hg\n0.245159 0.000000 0.245159 Hg\n0.754841 0.000000 0.754841 Hg\n0.245159 0.245159 0.000000 Hg\n0.754841 0.754841 0.000000 Hg\n",
"nsites": 64,
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"elements": [
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"Yb",
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],
"chemical_system": "Hg-Li-Yb",
"density": 8.55124306000534,
"density_atomic": 0.03441266491627026,
"volume": 1859.7804080479946,
"volume_molar": 17.499780312430094,
"formula_full": "Li12 Yb34 Hg18",
"formula_reduced": "Li6Yb17Hg9",
"formula_anonymous": "A6B9C17",
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"band_gap": 0.0,
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"total_magnetization": 0.1006493,
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"updated_at": "2021-11-28T01:38:26.768000Z",
"spacegroup": 229
}
]
}