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{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 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O\n0.406797 0.317562 0.143670 O\n0.593203 0.817562 0.143670 O\n0.406797 0.182438 0.643670 O\n0.589042 0.679769 0.257615 O\n0.410958 0.320231 0.757615 O\n0.589042 0.820231 0.757615 O\n0.410958 0.179769 0.257615 O\n0.522149 0.599944 0.456287 O\n0.477851 0.400056 0.956287 O\n0.522149 0.900056 0.956287 O\n0.477851 0.099944 0.456287 O\n0.674421 0.609349 0.458496 O\n0.325579 0.390651 0.958496 O\n0.674421 0.890651 0.958496 O\n0.325579 0.109349 0.458496 O\n0.895249 0.683756 0.253531 O\n0.104751 0.316244 0.753531 O\n0.895249 0.816244 0.753531 O\n0.104751 0.183756 0.253531 O\n0.888885 0.676867 0.868110 O\n0.111115 0.323133 0.368110 O\n0.888885 0.823133 0.368110 O\n0.111115 0.176867 0.868110 O\n0.968955 0.602599 0.072164 O\n0.031045 0.397401 0.572164 O\n0.968955 0.897401 0.572164 O\n0.031045 0.102599 0.072164 O\n0.816329 0.604812 0.072223 O\n0.183671 0.395188 0.572223 O\n0.816329 0.895188 0.572223 O\n0.183671 0.104812 0.072223 O\n0.605874 0.346656 0.647606 O\n0.394126 0.653344 0.147606 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O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.060713915187732,
"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1127.94666052,
"band_gap": 0.9245,
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"is_magnetic": true,
"total_magnetization": 24.0000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
},
{
"id": "mp-1196546",
"created_at": "2022-09-04T14:44:20.086450Z",
"structure_string": "Ag12 Ge6 S36 O126\n1.0\n0.000009 0.000003 -10.697717\n-8.286816 -14.353257 0.000012\n-8.286840 14.353271 0.000003\nAg Ge S O\n12 6 36 126\ndirect\n0.061653 0.637193 0.997602 Ag\n0.061652 0.002399 0.639590 Ag\n0.061650 0.360408 0.362808 Ag\n0.938347 0.362807 0.002398 Ag\n0.938348 0.997601 0.360410 Ag\n0.938350 0.639592 0.637192 Ag\n0.576031 0.696171 0.011844 Ag\n0.576031 0.988158 0.684326 Ag\n0.576031 0.315670 0.303829 Ag\n0.423969 0.303829 0.988156 Ag\n0.423969 0.011842 0.315674 Ag\n0.423969 0.684330 0.696171 Ag\n0.243612 0.000001 0.000001 Ge\n0.756388 0.999999 0.999999 Ge\n0.722245 0.666680 0.333340 Ge\n0.277755 0.333320 0.666660 Ge\n0.226318 0.666683 0.333342 Ge\n0.773682 0.333317 0.666658 Ge\n0.155770 0.007455 0.181912 S\n0.155770 0.818089 0.825544 S\n0.155769 0.174458 0.992546 S\n0.844230 0.992545 0.818088 S\n0.844230 0.181911 0.174456 S\n0.844231 0.825542 0.007454 S\n0.645658 0.494767 0.145717 S\n0.645659 0.854286 0.349052 S\n0.645660 0.650945 0.505232 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"elements": [
"Ag",
"Ge",
"S",
"O"
],
"chemical_system": "Ag-Ge-O-S",
"density": 3.1976535878254793,
"density_atomic": 0.07073142487096638,
"volume": 2544.8377482621,
"volume_molar": 8.514095072997673,
"formula_full": "Ag12 Ge6 S36 O126",
"formula_reduced": "Ag2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1122.23338543,
"energy_per_atom": -6.234629919055555,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1035.67138543,
"band_gap": 2.828,
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"total_magnetization": 0.0011739,
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"updated_at": "2021-11-28T01:36:37.300000Z",
"spacegroup": 147
},
{
"id": "mp-1229316",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:38:07.977000Z",
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},
{
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"created_at": "2022-09-04T14:40:40.476020Z",
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"updated_at": "2021-11-28T01:35:07.884000Z",
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}
]
}