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{
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{
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"structure_string": "As4 S4 Cl4 O4 F32\n1.0\n9.090528 0.000000 0.000000\n0.000000 8.491977 0.000000\n0.000000 7.483853 9.819742\nAs S Cl O F\n4 4 4 4 32\ndirect\n0.186413 0.194790 0.559387 As\n0.686413 0.805210 0.940613 As\n0.313587 0.194790 0.059387 As\n0.813587 0.805210 0.440613 As\n0.178420 0.629292 0.122326 S\n0.678420 0.370708 0.377674 S\n0.321580 0.629292 0.622326 S\n0.821580 0.370708 0.877674 S\n0.204180 0.851934 0.936080 Cl\n0.704180 0.148066 0.563920 Cl\n0.295820 0.851934 0.436080 Cl\n0.795820 0.148066 0.063920 Cl\n0.803088 0.480756 0.303517 O\n0.303088 0.519244 0.196483 O\n0.696912 0.480756 0.803517 O\n0.196912 0.519244 0.696483 O\n0.091886 0.705782 0.188446 F\n0.231922 0.448490 0.472965 F\n0.555787 0.495221 0.377453 F\n0.851822 0.836066 0.003287 F\n0.649364 0.061096 0.851035 F\n0.589214 0.746709 0.084266 F\n0.025695 0.222814 0.626234 F\n0.286726 0.137483 0.704906 F\n0.089214 0.253291 0.415734 F\n0.351822 0.163934 0.496713 F\n0.055787 0.504779 0.122547 F\n0.786726 0.862517 0.795094 F\n0.731922 0.551510 0.027035 F\n0.525695 0.777186 0.873766 F\n0.591886 0.294218 0.311554 F\n0.149364 0.938904 0.648965 F\n0.850636 0.061096 0.351035 F\n0.408114 0.705782 0.688446 F\n0.474305 0.222814 0.126234 F\n0.268078 0.448490 0.972965 F\n0.213274 0.137483 0.204906 F\n0.944213 0.495221 0.877453 F\n0.648178 0.836066 0.503287 F\n0.910786 0.746709 0.584266 F\n0.713274 0.862517 0.295094 F\n0.974305 0.777186 0.373766 F\n0.410786 0.253291 0.915734 F\n0.350636 0.938904 0.148965 F\n0.148178 0.163934 0.996713 F\n0.444213 0.504779 0.622547 F\n0.768078 0.551510 0.527035 F\n0.908114 0.294218 0.811554 F\n",
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{
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"created_at": "2022-09-04T14:39:34.891965Z",
"structure_string": "Na1 Ca1 Y1 Cd1 F8\n1.0\n-2.752743 2.752743 5.466749\n2.752743 -2.752743 5.466749\n2.752743 2.752743 -5.466749\nNa Ca Y Cd F\n1 1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Cd\n0.864151 0.384500 0.999981 F\n0.615500 0.615481 0.479651 F\n0.384519 0.864170 0.000019 F\n0.135830 0.135849 0.520349 F\n0.135830 0.615481 0.999981 F\n0.864151 0.864170 0.479651 F\n0.615500 0.135849 0.000019 F\n0.384519 0.384500 0.520349 F\n",
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{
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"structure_string": "Ba8 Nb8 Te8 P8 O64\n1.0\n6.852950 0.000000 0.000000\n0.000000 7.695091 0.000000\n0.000000 0.000000 27.856484\nBa Nb Te P O\n8 8 8 8 64\ndirect\n0.969529 0.357730 0.801039 Ba\n0.469529 0.142270 0.198961 Ba\n0.530471 0.642270 0.301039 Ba\n0.469529 0.357730 0.698961 Ba\n0.969529 0.142270 0.301039 Ba\n0.030471 0.857730 0.698961 Ba\n0.530471 0.857730 0.801039 Ba\n0.030471 0.642270 0.198961 Ba\n0.236284 0.584441 0.435341 Nb\n0.736284 0.915559 0.564659 Nb\n0.763716 0.084441 0.064659 Nb\n0.763716 0.415559 0.564659 Nb\n0.263716 0.415559 0.935341 Nb\n0.263716 0.084441 0.435341 Nb\n0.236284 0.915559 0.935341 Nb\n0.736284 0.584441 0.064659 Nb\n0.292772 0.638559 0.572507 Te\n0.792772 0.861441 0.427493 Te\n0.707228 0.361441 0.427493 Te\n0.292772 0.861441 0.072507 Te\n0.792772 0.638559 0.927493 Te\n0.207228 0.138559 0.572507 Te\n0.707228 0.138559 0.927493 Te\n0.207228 0.361441 0.072507 Te\n0.034974 0.822881 0.823124 P\n0.465026 0.322881 0.823124 P\n0.965026 0.322881 0.676876 P\n0.465026 0.177119 0.323124 P\n0.534974 0.822881 0.676876 P\n0.534974 0.677119 0.176876 P\n0.965026 0.177119 0.176876 P\n0.034974 0.677119 0.323124 P\n0.972532 0.049218 0.417235 O\n0.821144 0.850653 0.068438 O\n0.190413 0.886472 0.860721 O\n0.690413 0.886472 0.639279 O\n0.027468 0.950782 0.582765 O\n0.146342 0.713236 0.785534 O\n0.958824 0.667174 0.440435 O\n0.527468 0.549218 0.417235 O\n0.678856 0.149347 0.568438 O\n0.027468 0.549218 0.082765 O\n0.716509 0.406945 0.496537 O\n0.678856 0.350653 0.068438 O\n0.178856 0.350653 0.431562 O\n0.458824 0.667174 0.059565 O\n0.458824 0.832826 0.559565 O\n0.646342 0.713236 0.714466 O\n0.283491 0.593055 0.503463 O\n0.874739 0.706832 0.848054 O\n0.125261 0.293168 0.151946 O\n0.931244 0.523312 0.298598 O\n0.431244 0.523312 0.201402 O\n0.068756 0.476688 0.701402 O\n0.321144 0.850653 0.431562 O\n0.190413 0.613528 0.360721 O\n0.216509 0.093055 0.503463 O\n0.283491 0.906945 0.003463 O\n0.809587 0.386472 0.639279 O\n0.783491 0.906945 0.496537 O\n0.625261 0.206832 0.848054 O\n0.041176 0.167174 0.059565 O\n0.958824 0.832826 0.940435 O\n0.541176 0.167174 0.440435 O\n0.353658 0.286764 0.285534 O\n0.353658 0.213236 0.785534 O\n0.374739 0.706832 0.651946 O\n0.690413 0.613528 0.139279 O\n0.931244 0.976688 0.798598 O\n0.472532 0.049218 0.082765 O\n0.068756 0.023312 0.201402 O\n0.472532 0.450782 0.582765 O\n0.821144 0.649347 0.568438 O\n0.431244 0.976688 0.701402 O\n0.178856 0.149347 0.931562 O\n0.809587 0.113528 0.139279 O\n0.374739 0.793168 0.151946 O\n0.146342 0.786764 0.285534 O\n0.321144 0.649347 0.931562 O\n0.716509 0.093055 0.996537 O\n0.541176 0.332826 0.940435 O\n0.783491 0.593055 0.996537 O\n0.568756 0.023312 0.298598 O\n0.309587 0.113528 0.360721 O\n0.527468 0.950782 0.917235 O\n0.646342 0.786764 0.214466 O\n0.309587 0.386472 0.860721 O\n0.853658 0.213236 0.714466 O\n0.125261 0.206832 0.651946 O\n0.216509 0.406945 0.003463 O\n0.625261 0.293168 0.348054 O\n0.853658 0.286764 0.214466 O\n0.041176 0.332826 0.559565 O\n0.972532 0.450782 0.917235 O\n0.874739 0.793168 0.348054 O\n0.568756 0.476688 0.798598 O\n",
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{
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"total_magnetization": 1.03e-05,
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"updated_at": "2021-11-28T01:35:55.413000Z",
"spacegroup": 11
},
{
"id": "mp-1101475",
"created_at": "2022-09-04T14:42:57.553307Z",
"structure_string": "Na2 Si2 P2 C2 O14\n1.0\n6.036563 0.000000 0.000000\n0.000000 5.008150 0.000000\n0.000000 0.486092 9.536461\nNa Si P C O\n2 2 2 2 14\ndirect\n0.555273 0.775209 0.807055 Na\n0.055273 0.224791 0.192945 Na\n0.235956 0.222035 0.649236 Si\n0.735956 0.777965 0.350764 Si\n0.741551 0.265143 0.557035 P\n0.241551 0.734857 0.442965 P\n0.251022 0.295964 0.881939 C\n0.751022 0.704036 0.118061 C\n0.761581 0.662524 0.992915 O\n0.243072 0.057993 0.823498 O\n0.250140 0.481862 0.774844 O\n0.942263 0.215996 0.653524 O\n0.540554 0.208935 0.653544 O\n0.242845 0.917631 0.566962 O\n0.737891 0.562691 0.502196 O\n0.237891 0.437309 0.497804 O\n0.742845 0.082369 0.433038 O\n0.040554 0.791065 0.346456 O\n0.442263 0.784004 0.346476 O\n0.750140 0.518138 0.225156 O\n0.743072 0.942007 0.176502 O\n0.261581 0.337476 0.007085 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Si",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Si",
"density": 2.373608385866963,
"density_atomic": 0.07630770257632911,
"volume": 288.30641281584684,
"volume_molar": 7.891917272671354,
"formula_full": "Na2 Si2 P2 C2 O14",
"formula_reduced": "NaSiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -166.854742,
"energy_per_atom": -7.584306454545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.955000Z",
"spacegroup": 4
},
{
"id": "mp-771979",
"created_at": "2022-09-04T14:42:53.737584Z",
"structure_string": "Li2 Si2 Sb2 C2 O14\n1.0\n6.464031 0.000000 0.000000\n0.000000 5.217339 0.000000\n0.000000 0.599983 9.000179\nLi Si Sb C O\n2 2 2 2 14\ndirect\n0.509023 0.770525 0.800707 Li\n0.009023 0.229475 0.199293 Li\n0.750068 0.275419 0.570283 Si\n0.250068 0.724581 0.429717 Si\n0.245640 0.202434 0.659821 Sb\n0.745640 0.797566 0.340179 Sb\n0.251661 0.276166 0.933082 C\n0.751661 0.723834 0.066918 C\n0.725339 0.685509 0.935566 O\n0.254160 0.044172 0.876238 O\n0.274656 0.465217 0.823619 O\n0.945536 0.201504 0.678305 O\n0.552211 0.173237 0.670461 O\n0.257800 0.855105 0.590158 O\n0.736055 0.588653 0.529382 O\n0.236055 0.411347 0.470618 O\n0.757800 0.144895 0.409842 O\n0.052211 0.826763 0.329539 O\n0.445536 0.798496 0.321695 O\n0.774656 0.534783 0.176381 O\n0.754160 0.955828 0.123762 O\n0.225339 0.314491 0.064434 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Si",
"Sb",
"C",
"O"
],
"chemical_system": "C-Li-O-Sb-Si",
"density": 3.0722866680813348,
"density_atomic": 0.07248014392921513,
"volume": 303.53140608392596,
"volume_molar": 8.308676602355103,
"formula_full": "Li2 Si2 Sb2 C2 O14",
"formula_reduced": "LiSiSbCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.35049628,
"energy_per_atom": -7.288658921818182,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -150.73249628,
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"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.146000Z",
"spacegroup": 4
}
]
}