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{
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{
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"structure_string": "Mg2 Cr2 P4 O14\n1.0\n6.284500 -0.246664 1.024858\n0.786774 5.857419 2.534111\n0.725235 -0.507366 7.240089\nMg Cr P O\n2 2 4 14\ndirect\n0.925617 0.288458 0.186887 Mg\n0.074494 0.711657 0.813033 Mg\n0.686414 0.093086 0.779906 Cr\n0.313296 0.906861 0.220278 Cr\n0.175359 0.213390 0.764816 P\n0.824617 0.786602 0.235183 P\n0.620895 0.638115 0.681905 P\n0.379203 0.361892 0.318053 P\n0.745706 0.624855 0.456725 O\n0.254554 0.374999 0.543312 O\n0.017360 0.055243 0.759810 O\n0.982501 0.944913 0.240109 O\n0.609512 0.265053 0.330111 O\n0.390612 0.734965 0.669704 O\n0.359335 0.600671 0.188060 O\n0.640606 0.399353 0.812008 O\n0.937441 0.627579 0.116846 O\n0.062647 0.372517 0.883061 O\n0.637396 0.927050 0.150575 O\n0.362415 0.072738 0.849593 O\n0.236962 0.214348 0.274711 O\n0.763059 0.785658 0.725314 O\n",
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{
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{
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{
"id": "mp-1194849",
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"structure_string": "Na12 Mo4 O16 F4\n1.0\n5.664707 0.000000 0.000000\n0.000000 7.612018 0.000000\n0.000000 0.000000 13.042128\nNa Mo O F\n12 4 16 4\ndirect\n0.227034 0.250000 0.607306 Na\n0.727034 0.250000 0.892694 Na\n0.772966 0.750000 0.392694 Na\n0.272966 0.750000 0.107306 Na\n0.229983 0.539574 0.320648 Na\n0.729983 0.960426 0.179352 Na\n0.770017 0.039574 0.679352 Na\n0.270017 0.460426 0.820648 Na\n0.770017 0.460426 0.679352 Na\n0.270017 0.039574 0.820648 Na\n0.229983 0.960426 0.320648 Na\n0.729983 0.539574 0.179352 Na\n0.709262 0.250000 0.416008 Mo\n0.209262 0.250000 0.083992 Mo\n0.290738 0.750000 0.583992 Mo\n0.790738 0.750000 0.916008 Mo\n0.824169 0.250000 0.544201 O\n0.324169 0.250000 0.955799 O\n0.175831 0.750000 0.455799 O\n0.675831 0.750000 0.044201 O\n0.810589 0.442416 0.349393 O\n0.310589 0.057584 0.150607 O\n0.189411 0.942416 0.650607 O\n0.689411 0.557584 0.849393 O\n0.189411 0.557584 0.650607 O\n0.689411 0.942416 0.849393 O\n0.810589 0.057584 0.349393 O\n0.310589 0.442416 0.150607 O\n0.390452 0.250000 0.421118 O\n0.890452 0.250000 0.078882 O\n0.609548 0.750000 0.578882 O\n0.109548 0.750000 0.921118 O\n0.502116 0.250000 0.732820 F\n0.002116 0.250000 0.767180 F\n0.497884 0.750000 0.267180 F\n0.997884 0.750000 0.232820 F\n",
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{
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"structure_string": "Li1 Ge1 Au2\n1.0\n0.000000 3.234297 3.234297\n3.234297 0.000000 3.234297\n3.234297 3.234297 0.000000\nLi Ge Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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"structure_string": "Nb8 Te32 I8\n1.0\n16.137289 0.000000 0.000000\n0.000000 8.169770 0.000000\n0.000000 2.104597 13.307114\nNb Te I\n8 32 8\ndirect\n0.749269 0.246240 0.504465 Nb\n0.244151 0.754872 0.244372 Nb\n0.755849 0.245128 0.755628 Nb\n0.750731 0.246240 0.004465 Nb\n0.249269 0.753760 0.995535 Nb\n0.250731 0.753760 0.495535 Nb\n0.255849 0.754872 0.744372 Nb\n0.744151 0.245128 0.255628 Nb\n0.219252 0.474029 0.647207 Te\n0.780748 0.525971 0.352793 Te\n0.167633 0.989528 0.834904 Te\n0.890921 0.256767 0.375469 Te\n0.667633 0.010472 0.665096 Te\n0.109079 0.743233 0.624531 Te\n0.664518 0.477335 0.603120 Te\n0.719252 0.525971 0.852793 Te\n0.790567 0.967145 0.908743 Te\n0.340044 0.522928 0.885952 Te\n0.342720 0.982592 0.860087 Te\n0.835482 0.477335 0.103120 Te\n0.609079 0.256767 0.875469 Te\n0.709433 0.967145 0.408743 Te\n0.290567 0.032855 0.591257 Te\n0.164518 0.522665 0.896880 Te\n0.335482 0.522665 0.396880 Te\n0.840044 0.477072 0.614048 Te\n0.157280 0.982592 0.360087 Te\n0.899160 0.240017 0.885353 Te\n0.390921 0.743233 0.124531 Te\n0.842720 0.017408 0.639913 Te\n0.657280 0.017408 0.139913 Te\n0.209433 0.032855 0.091257 Te\n0.332367 0.989528 0.334904 Te\n0.159956 0.522928 0.385952 Te\n0.100840 0.759983 0.114647 Te\n0.280748 0.474029 0.147207 Te\n0.399160 0.759983 0.614647 Te\n0.600840 0.240017 0.385353 Te\n0.832367 0.010472 0.165096 Te\n0.659956 0.477072 0.114048 Te\n0.969430 0.620037 0.856224 I\n0.034662 0.125441 0.617324 I\n0.530570 0.620037 0.356224 I\n0.465338 0.125441 0.117324 I\n0.469430 0.379963 0.643776 I\n0.534662 0.874559 0.882676 I\n0.030570 0.379963 0.143776 I\n0.965338 0.874559 0.382676 I\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:09.464740Z",
"structure_string": "Zn6 Ag12 O24\n1.0\n3.196391 -5.536312 0.000000\n3.196391 5.536312 0.000000\n0.000000 0.000000 15.487872\nZn Ag O\n6 12 24\ndirect\n0.333333 0.666667 0.954253 Zn\n0.000000 0.000000 0.623743 Zn\n0.000000 0.000000 0.997997 Zn\n0.666667 0.333333 0.288906 Zn\n0.333333 0.666667 0.710068 Zn\n0.000000 0.000000 0.377176 Zn\n0.835854 0.671708 0.833498 Ag\n0.328292 0.164146 0.833498 Ag\n0.499976 0.999951 0.500137 Ag\n0.835854 0.164146 0.833498 Ag\n0.666667 0.333333 0.666774 Ag\n0.000049 0.500024 0.500137 Ag\n0.165114 0.330229 0.166284 Ag\n0.499976 0.500024 0.500137 Ag\n0.165114 0.834886 0.166284 Ag\n0.333333 0.666667 0.334027 Ag\n0.669771 0.834886 0.166284 Ag\n0.666667 0.333333 0.041935 Ag\n0.686662 0.843331 0.917581 O\n0.000000 0.000000 0.754007 O\n0.156669 0.843331 0.917581 O\n0.156669 0.313338 0.917581 O\n0.505194 0.010388 0.753216 O\n0.341668 0.170834 0.581710 O\n0.505194 0.494806 0.753216 O\n0.666667 0.333333 0.902809 O\n0.829166 0.170834 0.581710 O\n0.666667 0.333333 0.418677 O\n0.989612 0.494806 0.753216 O\n0.829166 0.658332 0.581710 O\n0.171490 0.342981 0.418858 O\n0.015378 0.507689 0.243168 O\n0.171490 0.828510 0.418858 O\n0.333333 0.666667 0.580341 O\n0.333333 0.666667 0.082703 O\n0.492311 0.507689 0.243168 O\n0.657019 0.828510 0.418858 O\n0.492311 0.984622 0.243168 O\n0.854470 0.708939 0.090475 O\n0.000000 0.000000 0.251404 O\n0.854470 0.145530 0.090475 O\n0.291061 0.145530 0.090475 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-O-Zn",
"density": 6.273316731987285,
"density_atomic": 0.07662087159120225,
"volume": 548.1535138895825,
"volume_molar": 7.859660996980193,
"formula_full": "Zn6 Ag12 O24",
"formula_reduced": "Zn(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -186.48246684,
"energy_per_atom": -4.4400587342857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.99446684000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8706628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.125000Z",
"spacegroup": 156
},
{
"id": "mp-1314508",
"created_at": "2022-09-04T14:48:09.475936Z",
"structure_string": "V2 Cr4 O8\n1.0\n4.116464 -0.038829 4.391661\n-0.000379 4.424092 -4.430570\n-4.116710 4.385822 -0.039061\nV Cr O\n2 4 8\ndirect\n0.873678 0.623942 0.626273 V\n0.126493 0.376560 0.373545 V\n0.499783 0.499637 0.999974 Cr\n0.499903 0.000056 0.000020 Cr\n0.499920 0.000004 0.500103 Cr\n0.999915 0.999852 0.000184 Cr\n0.280118 0.245730 0.787606 O\n0.746111 0.208015 0.754533 O\n0.254344 0.216495 0.246051 O\n0.712380 0.246532 0.219789 O\n0.287783 0.753476 0.780022 O\n0.745516 0.783732 0.754145 O\n0.254179 0.791977 0.245631 O\n0.719875 0.753992 0.212124 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.585945854572501,
"density_atomic": 0.08830189207510579,
"volume": 158.54699906194764,
"volume_molar": 6.8199453244759765,
"formula_full": "V2 Cr4 O8",
"formula_reduced": "VCr2O4",
"formula_anonymous": "AB2C4",
"energy": -127.60097012,
"energy_per_atom": -9.114355008571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.70897012,
"band_gap": 0.1008999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.895000Z",
"spacegroup": 141
}
]
}