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{
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{
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{
"id": "mp-1193830",
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"structure_string": "Er2 Ni21 B6\n1.0\n0.000000 5.319186 5.319186\n5.319186 0.000000 5.319186\n5.319186 5.319186 0.000000\nEr Ni B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Ni\n0.612389 0.612389 0.162834 Ni\n0.612389 0.162834 0.612389 Ni\n0.162834 0.612389 0.612389 Ni\n0.612389 0.612389 0.612389 Ni\n0.387611 0.387611 0.837166 Ni\n0.387611 0.837166 0.387611 Ni\n0.837166 0.387611 0.387611 Ni\n0.387611 0.387611 0.387611 Ni\n0.000000 0.000000 0.336749 Ni\n0.663251 0.000000 0.336749 Ni\n0.000000 0.663251 0.336749 Ni\n0.663251 0.336749 0.000000 Ni\n0.000000 0.336749 0.000000 Ni\n0.000000 0.336749 0.663251 Ni\n0.336749 0.663251 0.000000 Ni\n0.336749 0.000000 0.663251 Ni\n0.336749 0.000000 0.000000 Ni\n0.000000 0.000000 0.663251 Ni\n0.000000 0.663251 0.000000 Ni\n0.663251 0.000000 0.000000 Ni\n0.729807 0.729807 0.270193 B\n0.270193 0.729807 0.270193 B\n0.729807 0.270193 0.270193 B\n0.270193 0.270193 0.729807 B\n0.729807 0.270193 0.729807 B\n0.270193 0.729807 0.729807 B\n",
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{
"id": "mp-1103872",
"created_at": "2022-09-04T14:48:11.262569Z",
"structure_string": "Ho2 Ga12\n1.0\n6.024667 0.000000 0.000000\n0.000000 6.024667 0.000000\n0.000000 0.000000 7.586315\nHo Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.500000 0.161748 Ga\n0.000000 0.000000 0.161748 Ga\n0.000000 0.000000 0.838252 Ga\n0.500000 0.500000 0.838252 Ga\n0.814403 0.685597 0.349674 Ga\n0.314403 0.814403 0.349674 Ga\n0.685597 0.185597 0.349674 Ga\n0.185597 0.314403 0.349674 Ga\n0.685597 0.814403 0.650326 Ga\n0.185597 0.685597 0.650326 Ga\n0.814403 0.314403 0.650326 Ga\n0.314403 0.185597 0.650326 Ga\n",
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{
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"structure_string": "Li2 Mo2 P4 O14\n1.0\n8.597438 0.000000 0.000000\n0.000000 5.005219 0.000000\n0.000000 2.292595 6.767646\nLi Mo P O\n2 2 4 14\ndirect\n0.144249 0.685451 0.332769 Li\n0.644249 0.314549 0.667231 Li\n0.998478 0.290856 0.724966 Mo\n0.498478 0.709144 0.275034 Mo\n0.211757 0.715785 0.919041 P\n0.711757 0.284215 0.080959 P\n0.319982 0.097321 0.533733 P\n0.819982 0.902679 0.466267 P\n0.961958 0.706383 0.503154 O\n0.838192 0.091007 0.237578 O\n0.166283 0.262266 0.508962 O\n0.666283 0.737734 0.491038 O\n0.461958 0.293617 0.496846 O\n0.338192 0.908993 0.762422 O\n0.677845 0.543152 0.140312 O\n0.177845 0.456848 0.859688 O\n0.318887 0.899100 0.408859 O\n0.066572 0.891547 0.921304 O\n0.295697 0.641417 0.118393 O\n0.795697 0.358583 0.881607 O\n0.566572 0.108453 0.078696 O\n0.818887 0.100900 0.591141 O\n",
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{
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"structure_string": "Ni1 C1\n1.0\n0.000000 2.033463 2.033463\n2.033463 0.000000 2.033463\n2.033463 2.033463 0.000000\nNi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 C\n",
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{
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{
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"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.856023477612719,
"density_atomic": 0.07654685843149851,
"volume": 483.36405645061393,
"volume_molar": 7.867260503432926,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O21",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -296.42190291,
"energy_per_atom": -8.01140278135135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.65490291,
"band_gap": 0.0750000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0008656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.190000Z",
"spacegroup": 1
}
]
}