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{
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{
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{
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{
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"structure_string": "Sr2 Ti2 P4 O16\n1.0\n5.495681 0.000000 0.000000\n-1.071503 7.150254 0.000000\n-1.874768 -3.236909 8.430569\nSr Ti P O\n2 2 4 16\ndirect\n0.238806 0.769434 0.042772 Sr\n0.761194 0.230566 0.957228 Sr\n0.660279 0.836758 0.559448 Ti\n0.339721 0.163242 0.440552 Ti\n0.419473 0.436438 0.230312 P\n0.580527 0.563562 0.769688 P\n0.843988 0.034010 0.304753 P\n0.156012 0.965990 0.695247 P\n0.825245 0.553358 0.875510 O\n0.649111 0.461457 0.168341 O\n0.620196 0.766149 0.733892 O\n0.944459 0.090890 0.694464 O\n0.350889 0.538543 0.831659 O\n0.983583 0.758425 0.573084 O\n0.016417 0.241575 0.426916 O\n0.279060 0.983498 0.863278 O\n0.379804 0.233851 0.266108 O\n0.720940 0.016502 0.136722 O\n0.174755 0.446642 0.124490 O\n0.472138 0.609035 0.399392 O\n0.527862 0.390965 0.600608 O\n0.622756 0.975578 0.381978 O\n0.055541 0.909110 0.305536 O\n0.377244 0.024422 0.618022 O\n",
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{
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"structure_string": "Gd8 Te4 O24\n1.0\n5.378223 0.000000 0.000000\n0.000000 9.265551 0.000000\n0.000000 0.000000 10.156501\nGd Te O\n8 4 24\ndirect\n0.479483 0.896366 0.039096 Gd\n0.979483 0.603634 0.960904 Gd\n0.520517 0.396366 0.460904 Gd\n0.020517 0.103634 0.539096 Gd\n0.463233 0.783160 0.636333 Gd\n0.963233 0.716840 0.363667 Gd\n0.536767 0.283160 0.863667 Gd\n0.036767 0.216840 0.136333 Gd\n0.961354 0.995354 0.853314 Te\n0.461354 0.504646 0.146686 Te\n0.038646 0.495354 0.646686 Te\n0.538646 0.004646 0.353314 Te\n0.243367 0.585249 0.506325 O\n0.743367 0.914751 0.493675 O\n0.756633 0.085249 0.993675 O\n0.256633 0.414751 0.006325 O\n0.270386 0.886376 0.431994 O\n0.770386 0.613624 0.568006 O\n0.729614 0.386376 0.068006 O\n0.229614 0.113624 0.931994 O\n0.185345 0.639309 0.177812 O\n0.685345 0.860691 0.822188 O\n0.814655 0.139309 0.322188 O\n0.314655 0.360691 0.677812 O\n0.315342 0.360233 0.259871 O\n0.815342 0.139767 0.740129 O\n0.684658 0.860233 0.240129 O\n0.184658 0.639767 0.759871 O\n0.332117 0.051192 0.204210 O\n0.832117 0.448808 0.795790 O\n0.667883 0.551192 0.295790 O\n0.167883 0.948808 0.704210 O\n0.415486 0.153790 0.471456 O\n0.915486 0.346210 0.528544 O\n0.584514 0.653790 0.028544 O\n0.084514 0.846210 0.971456 O\n",
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{
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{
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{
"id": "mp-1180840",
"created_at": "2022-09-04T14:40:13.626588Z",
"structure_string": "Na4 B8 O34\n1.0\n6.462633 4.830094 -1.847705\n-6.462633 4.830094 1.847705\n-0.178332 0.000000 12.788000\nNa B O\n4 8 34\ndirect\n0.598606 0.414691 0.452394 Na\n0.414691 0.598606 0.047606 Na\n0.401394 0.585309 0.547606 Na\n0.585309 0.401394 0.952394 Na\n0.987420 0.000444 0.642523 B\n0.000444 0.987420 0.857477 B\n0.012580 0.999556 0.357477 B\n0.999556 0.012580 0.142523 B\n0.790618 0.817746 0.486290 B\n0.817746 0.790618 0.013710 B\n0.209382 0.182254 0.513710 B\n0.182254 0.209382 0.986290 B\n0.856231 0.908331 0.574494 O\n0.908331 0.856231 0.925506 O\n0.143769 0.091669 0.425506 O\n0.091669 0.143769 0.074494 O\n0.657031 0.678940 0.489680 O\n0.678940 0.657031 0.010320 O\n0.342969 0.321060 0.510320 O\n0.321060 0.342969 0.989680 O\n0.968614 0.968614 0.750000 O\n0.031386 0.031386 0.250000 O\n0.868773 0.880343 0.391271 O\n0.880343 0.868773 0.108729 O\n0.131227 0.119657 0.608729 O\n0.119657 0.131227 0.891271 O\n0.587352 0.509877 0.719776 O\n0.509877 0.587352 0.780224 O\n0.412648 0.490123 0.280224 O\n0.490123 0.412648 0.219776 O\n0.891304 0.365300 0.316411 O\n0.365300 0.891304 0.183589 O\n0.108696 0.634700 0.683589 O\n0.634700 0.108696 0.816411 O\n0.787225 0.270444 0.375755 O\n0.270444 0.787225 0.124245 O\n0.212775 0.729556 0.624245 O\n0.729556 0.212775 0.875755 O\n0.946685 0.457097 0.529839 O\n0.457097 0.946685 0.970161 O\n0.053315 0.542903 0.470161 O\n0.542903 0.053315 0.029839 O\n0.680181 0.680181 0.750000 O\n0.319819 0.319819 0.250000 O\n0.290005 0.290005 0.750000 O\n0.709995 0.709995 0.250000 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 1.50862110734509,
"density_atomic": 0.057848904508852654,
"volume": 795.174954315005,
"volume_molar": 10.410120660242455,
"formula_full": "Na4 B8 O34",
"formula_reduced": "Na2B4O17",
"formula_anonymous": "A2B4C17",
"energy": -271.59191003,
"energy_per_atom": -5.904171957173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.59191003,
"band_gap": 0.0264999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9921646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.158000Z",
"spacegroup": 15
},
{
"id": "mp-1028196",
"created_at": "2022-09-04T14:40:09.361747Z",
"structure_string": "Rb1 Ca1 Mg14\n1.0\n6.671555 -0.001272 0.000000\n-3.336879 5.779644 0.000000\n0.000000 0.000000 10.836388\nRb Ca Mg\n1 1 14\ndirect\n0.166741 0.833370 0.125000 Rb\n0.175047 0.337523 0.125000 Ca\n0.163003 0.331501 0.625000 Mg\n0.165071 0.832535 0.625000 Mg\n0.664998 0.331130 0.125000 Mg\n0.669144 0.333674 0.625000 Mg\n0.664998 0.833868 0.125000 Mg\n0.669144 0.835469 0.625000 Mg\n0.342217 0.177679 0.394755 Mg\n0.342217 0.177679 0.855245 Mg\n0.342217 0.664538 0.394755 Mg\n0.342217 0.664538 0.855245 Mg\n0.828122 0.164061 0.377991 Mg\n0.828122 0.164061 0.872009 Mg\n0.818371 0.659186 0.387820 Mg\n0.818371 0.659186 0.862180 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg-Rb",
"density": 1.8513921394732684,
"density_atomic": 0.038296147343112194,
"volume": 417.79659600348026,
"volume_molar": 15.725186938636323,
"formula_full": "Rb1 Ca1 Mg14",
"formula_reduced": "RbCaMg14",
"formula_anonymous": "ABC14",
"energy": -23.23131418,
"energy_per_atom": -1.45195713625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.23131418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.158000Z",
"spacegroup": 38
}
]
}