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{
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{
"id": "mp-1227735",
"created_at": "2022-09-04T14:46:09.249307Z",
"structure_string": "Ba2 Sr2 Fe4 O12\n1.0\n3.986617 -0.000530 0.000000\n-0.000531 3.986185 0.000000\n0.000001 0.000001 15.848867\nBa Sr Fe O\n2 2 4 12\ndirect\n0.500000 0.500001 0.374769 Ba\n0.500000 0.499999 0.875218 Ba\n0.499999 0.500000 0.124843 Sr\n0.500000 0.500001 0.625161 Sr\n0.000001 0.000002 0.501615 Fe\n0.000004 0.000002 0.748375 Fe\n0.999999 0.999998 0.001695 Fe\n0.000001 0.000000 0.248328 Fe\n0.999999 0.000000 0.125098 O\n0.000000 0.999999 0.624907 O\n0.999999 0.000000 0.375013 O\n0.000000 0.000000 0.874986 O\n0.000000 0.499999 0.005457 O\n0.000000 0.500000 0.505449 O\n0.999999 0.500000 0.244585 O\n0.000000 0.500001 0.744504 O\n0.499999 0.999999 0.005445 O\n0.500000 0.000000 0.505462 O\n0.500000 0.000000 0.244597 O\n0.500001 0.000000 0.744493 O\n",
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{
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"structure_string": "Li6 Te1 O6\n1.0\n4.870250 -2.909733 0.000000\n4.870250 2.909733 0.000000\n3.131829 0.000000 4.730490\nLi Te O\n6 1 6\ndirect\n0.716994 0.078803 0.514812 Li\n0.921197 0.485188 0.283006 Li\n0.485188 0.283006 0.921197 Li\n0.514812 0.716994 0.078803 Li\n0.078803 0.514812 0.716994 Li\n0.283006 0.921197 0.485188 Li\n0.000000 0.000000 0.000000 Te\n0.896875 0.202382 0.653023 O\n0.797618 0.346977 0.103125 O\n0.346977 0.103125 0.797618 O\n0.653023 0.896875 0.202382 O\n0.202382 0.653023 0.896875 O\n0.103125 0.797618 0.346977 O\n",
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"volume": 134.0727504797454,
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"formula_full": "Li6 Te1 O6",
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"spacegroup": 148
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{
"id": "mp-1197275",
"created_at": "2022-09-04T14:46:09.252359Z",
"structure_string": "Tb8 Fe56 C4\n1.0\n8.729041 0.000000 0.000000\n0.000000 8.729041 0.000000\n0.000000 0.000000 11.772369\nTb Fe C\n8 56 4\ndirect\n0.241094 0.758906 0.500000 Tb\n0.758906 0.241094 0.500000 Tb\n0.258906 0.258906 0.000000 Tb\n0.741094 0.741094 0.000000 Tb\n0.643920 0.643920 0.500000 Tb\n0.356080 0.356080 0.500000 Tb\n0.856080 0.143920 0.000000 Tb\n0.143920 0.856080 0.000000 Tb\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.106411 Fe\n0.000000 0.000000 0.606411 Fe\n0.500000 0.500000 0.893589 Fe\n0.000000 0.000000 0.393589 Fe\n0.183011 0.816989 0.254981 Fe\n0.816989 0.183011 0.254981 Fe\n0.316989 0.316989 0.754981 Fe\n0.683011 0.683011 0.754981 Fe\n0.816989 0.183011 0.745019 Fe\n0.183011 0.816989 0.745019 Fe\n0.683011 0.683011 0.245019 Fe\n0.316989 0.316989 0.245019 Fe\n0.402679 0.597321 0.295778 Fe\n0.597321 0.402679 0.295778 Fe\n0.097321 0.097321 0.795778 Fe\n0.902679 0.902679 0.795778 Fe\n0.597321 0.402679 0.704222 Fe\n0.402679 0.597321 0.704222 Fe\n0.902679 0.902679 0.204222 Fe\n0.097321 0.097321 0.204222 Fe\n0.141469 0.535684 0.324321 Fe\n0.858531 0.464316 0.324321 Fe\n0.358531 0.035684 0.824321 Fe\n0.641469 0.964316 0.824321 Fe\n0.858531 0.464316 0.675679 Fe\n0.141469 0.535684 0.675679 Fe\n0.641469 0.964316 0.175679 Fe\n0.358531 0.035684 0.175679 Fe\n0.535684 0.141469 0.324321 Fe\n0.464316 0.858531 0.324321 Fe\n0.035684 0.358531 0.824321 Fe\n0.964316 0.641469 0.824321 Fe\n0.464316 0.858531 0.675679 Fe\n0.535684 0.141469 0.675679 Fe\n0.964316 0.641469 0.175679 Fe\n0.035684 0.358531 0.175679 Fe\n0.935334 0.725878 0.379349 Fe\n0.064666 0.274122 0.379349 Fe\n0.564666 0.225878 0.879349 Fe\n0.435334 0.774122 0.879349 Fe\n0.064666 0.274122 0.620651 Fe\n0.935334 0.725878 0.620651 Fe\n0.435334 0.774122 0.120651 Fe\n0.564666 0.225878 0.120651 Fe\n0.725878 0.935334 0.379349 Fe\n0.274122 0.064666 0.379349 Fe\n0.225878 0.564666 0.879349 Fe\n0.774122 0.435334 0.879349 Fe\n0.274122 0.064666 0.620651 Fe\n0.725878 0.935334 0.620651 Fe\n0.774122 0.435334 0.120651 Fe\n0.225878 0.564666 0.120651 Fe\n0.871001 0.871001 0.500000 C\n0.128999 0.128999 0.500000 C\n0.628999 0.371001 0.000000 C\n0.371001 0.628999 0.000000 C\n",
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"elements": [
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"density": 8.231830163750047,
"density_atomic": 0.07580746595557163,
"volume": 897.0092739922565,
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"formula_full": "Tb8 Fe56 C4",
"formula_reduced": "Tb2Fe14C",
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"updated_at": "2021-11-28T01:37:22.896000Z",
"spacegroup": 136
},
{
"id": "mp-1097191",
"created_at": "2022-09-04T14:46:09.257231Z",
"structure_string": "Ti1 V1 Ru2\n1.0\n-4.286396 5.225442 7.396557\n4.286396 -5.225442 7.396557\n4.286396 5.225442 -7.396557\nTi V Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 V\n0.000000 0.252731 0.252731 Ru\n0.000000 0.747269 0.747269 Ru\n",
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"formula_full": "Ti1 V1 Ru2",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-505284",
"created_at": "2022-09-04T14:46:09.261984Z",
"structure_string": "Pb12 Br8 O8\n1.0\n6.000993 0.000000 0.000000\n0.000000 10.161186 0.000000\n0.000000 0.000000 12.522339\nPb Br O\n12 8 8\ndirect\n0.250000 0.074557 0.078397 Pb\n0.750000 0.925443 0.921603 Pb\n0.750000 0.574557 0.421603 Pb\n0.250000 0.425443 0.578397 Pb\n0.250000 0.363172 0.291611 Pb\n0.750000 0.636828 0.708389 Pb\n0.750000 0.863172 0.208389 Pb\n0.250000 0.136828 0.791611 Pb\n0.250000 0.784269 0.558378 Pb\n0.750000 0.215731 0.441622 Pb\n0.750000 0.284269 0.941622 Pb\n0.250000 0.715731 0.058378 Pb\n0.250000 0.080939 0.371783 Br\n0.750000 0.919061 0.628217 Br\n0.750000 0.580939 0.128217 Br\n0.250000 0.419061 0.871783 Br\n0.250000 0.804352 0.810209 Br\n0.750000 0.195648 0.189791 Br\n0.750000 0.304352 0.689791 Br\n0.250000 0.695648 0.310209 Br\n0.995897 0.389358 0.423444 O\n0.495897 0.610642 0.576556 O\n0.004103 0.889358 0.076556 O\n0.504103 0.110642 0.923444 O\n0.004103 0.610642 0.576556 O\n0.504103 0.389358 0.423444 O\n0.995897 0.110642 0.923444 O\n0.495897 0.889358 0.076556 O\n",
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"volume": 763.577245527348,
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"formula_full": "Pb12 Br8 O8",
"formula_reduced": "Pb3(BrO)2",
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"spacegroup": 62
},
{
"id": "mp-35683",
"created_at": "2022-09-04T14:46:09.262281Z",
"structure_string": "Na1 P1 F3\n1.0\n5.191036 0.000000 0.000000\n-2.325982 4.642979 0.000000\n-2.304782 -1.755658 4.485557\nNa P F\n1 1 3\ndirect\n0.988977 0.997086 0.035727 Na\n0.995871 0.418969 0.489958 P\n0.449429 0.630616 0.751416 F\n0.535688 0.191248 0.261994 F\n0.955035 0.312080 0.760905 F\n",
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"density": 1.7042899279707355,
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"volume": 108.11031678827725,
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"formula_full": "Na1 P1 F3",
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"spacegroup": 1
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{
"id": "mp-10891",
"created_at": "2022-09-04T14:46:09.265656Z",
"structure_string": "Mn1 Al1 Pd2\n1.0\n0.000000 3.093718 3.093718\n3.093718 0.000000 3.093718\n3.093718 3.093718 0.000000\nMn Al Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
"id": "mp-1100580",
"created_at": "2022-09-04T14:46:09.274964Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.875627 0.000000 0.000000\n0.000000 9.871092 0.000000\n0.000000 1.125812 10.467169\nLi Mn O\n9 7 16\ndirect\n0.500000 0.244337 0.118265 Li\n0.500000 0.246037 0.630574 Li\n0.000000 0.001758 0.241934 Li\n0.000000 0.998242 0.758066 Li\n0.500000 0.753963 0.369426 Li\n0.500000 0.755663 0.881735 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.237665 0.887139 Mn\n0.000000 0.762335 0.112861 Mn\n0.000000 0.252699 0.372710 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.747301 0.627290 Mn\n0.500000 0.507201 0.244288 Mn\n0.500000 0.492799 0.755712 Mn\n0.500000 0.358371 0.934990 O\n0.500000 0.364611 0.436051 O\n0.000000 0.138743 0.042482 O\n0.000000 0.111177 0.561234 O\n0.500000 0.863605 0.182149 O\n0.500000 0.859020 0.689053 O\n0.000000 0.606035 0.811084 O\n0.000000 0.627476 0.294183 O\n0.500000 0.140980 0.310947 O\n0.500000 0.136395 0.817851 O\n0.000000 0.888823 0.438766 O\n0.000000 0.861257 0.957518 O\n0.500000 0.635389 0.563949 O\n0.500000 0.641629 0.065010 O\n0.000000 0.393965 0.188916 O\n0.000000 0.372524 0.705817 O\n",
"nsites": 32,
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"volume": 297.1166491507135,
"volume_molar": 5.591494635391036,
"formula_full": "Li9 Mn7 O16",
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"energy": -228.57472571,
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"spacegroup": 10
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{
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"structure_string": "La10 C4 I15\n1.0\n9.934869 0.000000 0.000000\n-3.566641 10.220515 0.000000\n-4.947722 -2.544213 10.576625\nLa C I\n10 4 15\ndirect\n0.597806 0.540545 0.342340 La\n0.343323 0.746574 0.165057 La\n0.779345 0.885439 0.259029 La\n0.528849 0.186994 0.103492 La\n0.220655 0.114561 0.740971 La\n0.402194 0.459455 0.657660 La\n0.471151 0.813006 0.896508 La\n0.705180 0.567598 0.044466 La\n0.294820 0.432402 0.955534 La\n0.656677 0.253426 0.834943 La\n0.481820 0.299091 0.936555 C\n0.518180 0.700909 0.063445 C\n0.452687 0.361096 0.833538 C\n0.547313 0.638904 0.166462 C\n0.205912 0.906275 0.937181 I\n0.103274 0.187726 0.465522 I\n0.149509 0.554427 0.703474 I\n0.404925 0.968283 0.645544 I\n0.715193 0.733808 0.822046 I\n0.284807 0.266192 0.177954 I\n0.850491 0.445573 0.296526 I\n0.896726 0.812274 0.534478 I\n0.358304 0.630064 0.412999 I\n0.055701 0.833688 0.220924 I\n0.794088 0.093725 0.062819 I\n0.641696 0.369936 0.587001 I\n0.944299 0.166312 0.779076 I\n0.595075 0.031717 0.354456 I\n0.000000 0.500000 0.000000 I\n",
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{
"id": "mp-1222680",
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"structure_string": "Li5 Fe1 Co4 O10\n1.0\n-1.465585 -2.538468 0.000000\n2.931170 -0.000000 -0.000000\n1.465585 -0.846156 24.259146\nLi Fe Co O\n5 1 4 10\ndirect\n0.400009 0.800019 0.799972 Li\n0.199991 0.399981 0.400028 Li\n0.800000 0.600000 0.600000 Li\n0.000308 0.000616 0.999076 Li\n0.599692 0.199384 0.200924 Li\n0.300000 0.600000 0.100000 Fe\n0.899926 0.799851 0.300223 Co\n0.499996 0.999992 0.500013 Co\n0.100004 0.200008 0.699987 Co\n0.700074 0.400149 0.899777 Co\n0.048541 0.097082 0.854377 O\n0.848562 0.697125 0.454313 O\n0.448547 0.897095 0.654358 O\n0.649024 0.298047 0.052929 O\n0.248412 0.496825 0.254763 O\n0.351588 0.703175 0.945237 O\n0.151453 0.302905 0.545642 O\n0.751438 0.502875 0.745687 O\n0.950976 0.901953 0.147071 O\n0.551459 0.102918 0.345623 O\n",
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"formula_reduced": "Li5Fe(Co2O5)2",
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"energy_per_atom": -6.4276860209999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -112.87572042,
"band_gap": 2.1644000000000005,
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"updated_at": "2021-11-28T01:37:22.873000Z",
"spacegroup": 166
},
{
"id": "mp-1246925",
"created_at": "2022-09-04T14:46:09.280751Z",
"structure_string": "Y3 Mg2 Ti1 S8\n1.0\n6.769346 -0.000736 3.909382\n2.255784 6.247793 3.909339\n-0.000037 -0.000091 7.818829\nY Mg Ti S\n3 2 1 8\ndirect\n0.500003 0.500015 0.499980 Y\n0.499999 0.499991 0.000000 Y\n0.000000 0.499992 0.500010 Y\n0.875382 0.873783 0.875431 Mg\n0.124622 0.126221 0.124570 Mg\n0.499998 0.000001 0.500009 Ti\n0.733209 0.765673 0.733185 S\n0.266791 0.234358 0.732072 S\n0.254311 0.737128 0.254254 S\n0.732060 0.234324 0.266817 S\n0.745677 0.262871 0.745731 S\n0.267938 0.765674 0.733182 S\n0.266785 0.234317 0.266834 S\n0.733230 0.765648 0.267926 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ti",
"S"
],
"chemical_system": "Mg-S-Ti-Y",
"density": 3.111754932109885,
"density_atomic": 0.04233432425553391,
"volume": 330.7009204988061,
"volume_molar": 14.225196376467,
"formula_full": "Y3 Mg2 Ti1 S8",
"formula_reduced": "Y3Mg2TiS8",
"formula_anonymous": "AB2C3D8",
"energy": -91.6479792,
"energy_per_atom": -6.546284228571428,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.6239792,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.065000Z",
"spacegroup": 166
},
{
"id": "mp-1096595",
"created_at": "2022-09-04T14:46:09.294087Z",
"structure_string": "Sr2 Li1 Zn1\n1.0\n-6.432329 7.143491 9.092268\n6.432329 -7.143491 9.092268\n6.432329 7.143491 -9.092268\nSr Li Zn\n2 1 1\ndirect\n0.747380 0.000000 0.747380 Sr\n0.252620 0.000000 0.252620 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Zn"
],
"chemical_system": "Li-Sr-Zn",
"density": 0.24602045999429512,
"density_atomic": 0.0023935859129005093,
"volume": 1671.132829802154,
"volume_molar": 251.59492824314233,
"formula_full": "Sr2 Li1 Zn1",
"formula_reduced": "Sr2LiZn",
"formula_anonymous": "ABC2",
"energy": -1.94171988,
"energy_per_atom": -0.48542997,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1.94171988,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0011578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.929000Z",
"spacegroup": 71
}
]
}