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{
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{
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{
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"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n5.179455 -2.956317 0.000000\n5.179455 2.956317 0.000000\n3.492055 0.000000 4.834472\nLi Mn Cr O\n2 1 3 8\ndirect\n0.876660 0.876660 0.876660 Li\n0.500465 0.500465 0.500465 Li\n0.120159 0.120159 0.120159 Mn\n0.993342 0.501367 0.501367 Cr\n0.501367 0.993342 0.501367 Cr\n0.501367 0.501367 0.993342 Cr\n0.739415 0.739415 0.739415 O\n0.751281 0.751281 0.291556 O\n0.751281 0.291556 0.751281 O\n0.291556 0.751281 0.751281 O\n0.704998 0.254197 0.254197 O\n0.254197 0.704998 0.254197 O\n0.254197 0.254197 0.704998 O\n0.259714 0.259714 0.259714 O\n",
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{
"id": "mp-1213363",
"created_at": "2022-09-04T14:40:52.566759Z",
"structure_string": "Eu4 Np4 O12\n1.0\n5.985706 0.000000 0.000000\n0.000000 6.141071 0.000000\n0.000000 0.000000 8.585231\nEu Np O\n4 4 12\ndirect\n0.011835 0.449878 0.250000 Eu\n0.988165 0.550122 0.750000 Eu\n0.511835 0.050122 0.750000 Eu\n0.488165 0.949878 0.250000 Eu\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.000000 Np\n0.000000 0.000000 0.500000 Np\n0.500000 0.500000 0.500000 Np\n0.307139 0.195952 0.060605 O\n0.692861 0.804048 0.939395 O\n0.807139 0.304048 0.939395 O\n0.692861 0.804048 0.560605 O\n0.192861 0.695952 0.060605 O\n0.307139 0.195952 0.439395 O\n0.192861 0.695952 0.439395 O\n0.807139 0.304048 0.560605 O\n0.615068 0.548795 0.250000 O\n0.384932 0.451205 0.750000 O\n0.115068 0.951205 0.750000 O\n0.884932 0.048795 0.250000 O\n",
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"density": 9.196900179455284,
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"volume": 315.5814631318345,
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"formula_full": "Eu4 Np4 O12",
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"spacegroup": 62
},
{
"id": "mp-1207760",
"created_at": "2022-09-04T14:40:52.575388Z",
"structure_string": "Y2 Zn1 As2 O1\n1.0\n3.326046 0.000000 0.000000\n0.000000 3.326046 0.000000\n0.000000 0.000000 14.684295\nY Zn As O\n2 1 2 1\ndirect\n0.500000 0.500000 0.637340 Y\n0.500000 0.500000 0.362660 Y\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.159465 As\n0.500000 0.500000 0.840535 As\n0.500000 0.500000 0.500000 O\n",
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"density": 4.181479882816157,
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"formula_full": "Y2 Zn1 As2 O1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 123
},
{
"id": "mp-579544",
"created_at": "2022-09-04T14:40:52.576958Z",
"structure_string": "Ca6 Cu2 Sn7\n1.0\n2.288885 7.180346 0.000000\n-2.288885 7.180346 0.000000\n0.000000 0.854887 12.395558\nCa Cu Sn\n6 2 7\ndirect\n0.462005 0.462005 0.700682 Ca\n0.804890 0.804890 0.293468 Ca\n0.195110 0.195110 0.706532 Ca\n0.362958 0.362958 0.002975 Ca\n0.537995 0.537995 0.299318 Ca\n0.637042 0.637042 0.997025 Ca\n0.169705 0.169705 0.388815 Cu\n0.830295 0.830295 0.611185 Cu\n0.340394 0.340394 0.481427 Sn\n0.182571 0.182571 0.175506 Sn\n0.988980 0.988980 0.118551 Sn\n0.817429 0.817429 0.824494 Sn\n0.000000 0.000000 0.500000 Sn\n0.011020 0.011020 0.881449 Sn\n0.659606 0.659606 0.518573 Sn\n",
"nsites": 15,
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"density": 4.88464025250896,
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"volume": 407.4416506865256,
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"formula_full": "Ca6 Cu2 Sn7",
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{
"id": "mp-280",
"created_at": "2022-09-04T14:40:52.579282Z",
"structure_string": "Pu1 C1\n1.0\n0.000000 2.494902 2.494902\n2.494902 0.000000 2.494902\n2.494902 2.494902 0.000000\nPu C\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-690578",
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"structure_string": "Nb2 Si1 Te4\n1.0\n-3.713331 0.000000 0.000000\n-0.011801 -6.740053 0.000000\n1.381543 2.776393 7.422687\nNb Si Te\n2 1 4\ndirect\n0.596617 0.171580 0.355266 Nb\n0.094373 0.514929 0.329563 Nb\n0.438229 0.880274 0.905923 Si\n0.493591 0.313876 0.055843 Te\n0.196298 0.383691 0.622428 Te\n0.666606 0.846241 0.533061 Te\n0.016285 0.838210 0.144716 Te\n",
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{
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"structure_string": "B2 H8 N2\n1.0\n5.508872 0.000000 0.000000\n0.000000 6.301086 0.000000\n0.000000 0.000000 6.473963\nB H N\n2 8 2\ndirect\n0.500000 0.657179 0.660887 B\n0.000000 0.342821 0.160887 B\n0.500000 0.898501 0.406668 H\n0.000000 0.101499 0.906668 H\n0.500000 0.530148 0.793545 H\n0.000000 0.469852 0.293545 H\n0.431800 0.982061 0.989379 H\n0.568200 0.982061 0.989379 H\n0.068200 0.017939 0.489379 H\n0.931800 0.017939 0.489379 H\n0.500000 0.794165 0.522743 N\n0.000000 0.205835 0.022743 N\n",
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{
"id": "mp-1216483",
"created_at": "2022-09-04T14:40:52.592880Z",
"structure_string": "Zn1 Cu15 H24 Cl8 O24\n1.0\n18.588791 -3.482142 0.000000\n18.588791 3.482142 0.000000\n17.936500 0.000000 5.995870\nZn Cu H Cl O\n1 15 24 8 24\ndirect\n0.500000 0.500000 0.500000 Zn\n0.124678 0.625390 0.124678 Cu\n0.375328 0.874126 0.375328 Cu\n0.875322 0.374610 0.875322 Cu\n0.624672 0.125874 0.624672 Cu\n0.375328 0.375328 0.874126 Cu\n0.624672 0.624672 0.125874 Cu\n0.124678 0.124678 0.625390 Cu\n0.875322 0.875322 0.374610 Cu\n0.625390 0.124678 0.124678 Cu\n0.874126 0.375328 0.375328 Cu\n0.374610 0.875322 0.875322 Cu\n0.125874 0.624672 0.624672 Cu\n0.250081 0.250081 0.250081 Cu\n0.000000 0.000000 0.000000 Cu\n0.749919 0.749919 0.749919 Cu\n0.468340 0.870450 0.468340 H\n0.720289 0.117323 0.720289 H\n0.218512 0.620488 0.218512 H\n0.967865 0.371875 0.967865 H\n0.468340 0.468340 0.870450 H\n0.720289 0.720289 0.117323 H\n0.218512 0.218512 0.620488 H\n0.967865 0.967865 0.371875 H\n0.870450 0.468340 0.468340 H\n0.117323 0.720289 0.720289 H\n0.620488 0.218512 0.218512 H\n0.371875 0.967865 0.967865 H\n0.032135 0.628125 0.032135 H\n0.279711 0.882677 0.279711 H\n0.781488 0.379512 0.781488 H\n0.531660 0.129550 0.531660 H\n0.032135 0.032135 0.628125 H\n0.279711 0.279711 0.882677 H\n0.781488 0.781488 0.379512 H\n0.531660 0.531660 0.129550 H\n0.628125 0.032135 0.032135 H\n0.882677 0.279711 0.279711 H\n0.379512 0.781488 0.781488 H\n0.129550 0.531660 0.531660 H\n0.329965 0.329965 0.329965 Cl\n0.580053 0.580053 0.580053 Cl\n0.080009 0.080009 0.080009 Cl\n0.829861 0.829861 0.829861 Cl\n0.170139 0.170139 0.170139 Cl\n0.419947 0.419947 0.419947 Cl\n0.919991 0.919991 0.919991 Cl\n0.670035 0.670035 0.670035 Cl\n0.401013 0.028178 0.401013 O\n0.653514 0.274122 0.653514 O\n0.150960 0.778419 0.150960 O\n0.900163 0.529850 0.900163 O\n0.401013 0.401013 0.028178 O\n0.653514 0.653514 0.274122 O\n0.150960 0.150960 0.778419 O\n0.900163 0.900163 0.529850 O\n0.028178 0.401013 0.401013 O\n0.274122 0.653514 0.653514 O\n0.778419 0.150960 0.150960 O\n0.529850 0.900163 0.900163 O\n0.099837 0.470150 0.099837 O\n0.346486 0.725878 0.346486 O\n0.849040 0.221581 0.849040 O\n0.598987 0.971822 0.598987 O\n0.099837 0.099837 0.470150 O\n0.346486 0.346486 0.725878 O\n0.849040 0.849040 0.221581 O\n0.598987 0.598987 0.971822 O\n0.470150 0.099837 0.099837 O\n0.725878 0.346486 0.346486 O\n0.221581 0.849040 0.849040 O\n0.971822 0.598987 0.598987 O\n",
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"formula_full": "Zn1 Cu15 H24 Cl8 O24",
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{
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"structure_string": "Tb4 Cu1 Pt3\n1.0\n4.558579 0.000000 0.000000\n0.000000 5.579799 0.000000\n0.000000 0.050677 7.024415\nTb Cu Pt\n4 1 3\ndirect\n0.000000 0.640622 0.316620 Tb\n0.000000 0.857129 0.818968 Tb\n0.500000 0.364592 0.688138 Tb\n0.500000 0.138728 0.177185 Tb\n0.000000 0.136035 0.463249 Cu\n0.000000 0.340185 0.956156 Pt\n0.500000 0.867092 0.534719 Pt\n0.500000 0.655618 0.044965 Pt\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.1089469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.799000Z",
"spacegroup": 6
},
{
"id": "mp-569153",
"created_at": "2022-09-04T14:40:52.614026Z",
"structure_string": "Pr8 Co8 Sb24\n1.0\n6.212405 0.000000 0.000000\n0.000000 12.170227 0.000000\n0.000000 0.000000 12.855429\nPr Co Sb\n8 8 24\ndirect\n0.224202 0.250000 0.302813 Pr\n0.250000 0.500000 0.700659 Pr\n0.750000 0.000000 0.299341 Pr\n0.775798 0.750000 0.697187 Pr\n0.724202 0.250000 0.697187 Pr\n0.250000 0.000000 0.700659 Pr\n0.275798 0.750000 0.302813 Pr\n0.750000 0.500000 0.299341 Pr\n0.037935 0.636032 0.097157 Co\n0.537935 0.636032 0.902843 Co\n0.537935 0.863968 0.902843 Co\n0.037935 0.863968 0.097157 Co\n0.462065 0.363968 0.097157 Co\n0.462065 0.136032 0.097157 Co\n0.962065 0.136032 0.902843 Co\n0.962065 0.363968 0.902843 Co\n0.884540 0.750000 0.945024 Sb\n0.750000 0.500000 0.782719 Sb\n0.615460 0.250000 0.945024 Sb\n0.250000 0.000000 0.972414 Sb\n0.250000 0.000000 0.217281 Sb\n0.486678 0.124230 0.497536 Sb\n0.513322 0.624230 0.502464 Sb\n0.231510 0.250000 0.788227 Sb\n0.750000 0.500000 0.027586 Sb\n0.013322 0.624230 0.497536 Sb\n0.013322 0.875770 0.497536 Sb\n0.115460 0.250000 0.054976 Sb\n0.768490 0.750000 0.211773 Sb\n0.513322 0.875770 0.502464 Sb\n0.750000 0.000000 0.782719 Sb\n0.250000 0.500000 0.972414 Sb\n0.486678 0.375770 0.497536 Sb\n0.986678 0.375770 0.502464 Sb\n0.268490 0.750000 0.788227 Sb\n0.731510 0.250000 0.211773 Sb\n0.250000 0.500000 0.217281 Sb\n0.750000 0.000000 0.027586 Sb\n0.986678 0.124230 0.502464 Sb\n0.384540 0.750000 0.054976 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Sb"
],
"chemical_system": "Co-Pr-Sb",
"density": 7.72387786690688,
"density_atomic": 0.041154277138402244,
"volume": 971.9524380292138,
"volume_molar": 14.633085984592757,
"formula_full": "Pr8 Co8 Sb24",
"formula_reduced": "PrCoSb3",
"formula_anonymous": "ABC3",
"energy": -221.68080863,
"energy_per_atom": -5.54202021575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.07280863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.618000Z",
"spacegroup": 57
}
]
}