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{
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"structure_string": "Sb4 S4 O16 F12\n1.0\n5.462643 0.000000 0.000000\n0.000000 9.199412 0.000000\n0.000000 0.000000 12.753502\nSb S O F\n4 4 16 12\ndirect\n0.089673 0.988796 0.505300 Sb\n0.410327 0.011204 0.005300 Sb\n0.589673 0.511204 0.494700 Sb\n0.910327 0.488796 0.994700 Sb\n0.047191 0.208697 0.160294 S\n0.452809 0.791303 0.660294 S\n0.547191 0.291303 0.839706 S\n0.952809 0.708697 0.339706 S\n0.124108 0.129162 0.053498 O\n0.085783 0.847129 0.388667 O\n0.151121 0.629084 0.293363 O\n0.259110 0.248660 0.218474 O\n0.240890 0.751340 0.718474 O\n0.348879 0.370916 0.793363 O\n0.414217 0.152871 0.888667 O\n0.375892 0.870838 0.553498 O\n0.624108 0.370838 0.946502 O\n0.585783 0.652871 0.611333 O\n0.651121 0.870916 0.706637 O\n0.759110 0.251340 0.781526 O\n0.740890 0.748660 0.281526 O\n0.848879 0.129084 0.206637 O\n0.914217 0.347129 0.111333 O\n0.875892 0.629162 0.446502 O\n0.047350 0.071574 0.639202 F\n0.227773 0.551225 0.033203 F\n0.282092 0.127592 0.437916 F\n0.217908 0.872408 0.937916 F\n0.272227 0.448775 0.533203 F\n0.452650 0.928426 0.139202 F\n0.547350 0.428426 0.360798 F\n0.727773 0.948775 0.966797 F\n0.782092 0.372408 0.562084 F\n0.717908 0.627592 0.062084 F\n0.772227 0.051225 0.466797 F\n0.952650 0.571574 0.860798 F\n",
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"elements": [
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],
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"density": 2.8481418783830525,
"density_atomic": 0.05617074160611748,
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"formula_full": "Sb4 S4 O16 F12",
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"updated_at": "2021-11-28T01:35:06.809000Z",
"spacegroup": 19
},
{
"id": "mp-769629",
"created_at": "2022-09-04T14:40:42.692172Z",
"structure_string": "Mn2 V3 P6 W1 O24\n1.0\n7.563140 -4.361609 0.000000\n7.563140 4.361609 0.000000\n5.047831 0.000000 7.123490\nMn V P W O\n2 3 6 1 24\ndirect\n0.004781 0.004781 0.004781 Mn\n0.500182 0.500182 0.500182 Mn\n0.356680 0.356680 0.356680 V\n0.144340 0.144340 0.144340 V\n0.643312 0.643312 0.643312 V\n0.043552 0.453840 0.747359 P\n0.453840 0.747359 0.043552 P\n0.747359 0.043552 0.453840 P\n0.254471 0.957049 0.538084 P\n0.538084 0.254471 0.957049 P\n0.957049 0.538084 0.254471 P\n0.856411 0.856411 0.856411 W\n0.496830 0.689815 0.885877 O\n0.689815 0.885877 0.496830 O\n0.885877 0.496830 0.689815 O\n0.059326 0.264776 0.912180 O\n0.002534 0.614316 0.812270 O\n0.235655 0.444972 0.588302 O\n0.264776 0.912180 0.059326 O\n0.444972 0.588302 0.235655 O\n0.190510 0.992907 0.386395 O\n0.588302 0.235655 0.444972 O\n0.085847 0.935500 0.736452 O\n0.386395 0.190510 0.992907 O\n0.614316 0.812270 0.002534 O\n0.912180 0.059326 0.264776 O\n0.411060 0.762691 0.562544 O\n0.812270 0.002534 0.614316 O\n0.562544 0.411060 0.762691 O\n0.736452 0.085847 0.935500 O\n0.762691 0.562544 0.411060 O\n0.992907 0.386395 0.190510 O\n0.935500 0.736452 0.085847 O\n0.115278 0.510972 0.302939 O\n0.302939 0.115278 0.510972 O\n0.510972 0.302939 0.115278 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Mn-O-P-V-W",
"density": 3.5911101091043474,
"density_atomic": 0.07660036097112158,
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"volume_molar": 7.861765510831408,
"formula_full": "Mn2 V3 P6 W1 O24",
"formula_reduced": "Mn2V3P6WO24",
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"energy": -302.34624367000004,
"energy_per_atom": -8.398506768611112,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:03.987000Z",
"spacegroup": 146
},
{
"id": "mp-1176443",
"created_at": "2022-09-04T14:40:42.692652Z",
"structure_string": "Mn4 Fe4 B4 O16\n1.0\n3.206634 0.000000 0.000000\n0.000000 9.582481 0.000000\n0.000000 0.000000 9.674115\nMn Fe B O\n4 4 4 16\ndirect\n0.250000 0.179924 0.100011 Mn\n0.750000 0.679924 0.399989 Mn\n0.250000 0.320076 0.600011 Mn\n0.750000 0.820076 0.899989 Mn\n0.250000 0.562922 0.116666 Fe\n0.750000 0.062922 0.383334 Fe\n0.250000 0.937078 0.616666 Fe\n0.750000 0.437078 0.883334 Fe\n0.250000 0.867145 0.171552 B\n0.750000 0.367145 0.328448 B\n0.250000 0.632855 0.671552 B\n0.750000 0.132855 0.828448 B\n0.250000 0.387323 0.002089 O\n0.250000 0.873789 0.031663 O\n0.250000 0.992113 0.249393 O\n0.250000 0.738696 0.240113 O\n0.750000 0.238696 0.259887 O\n0.750000 0.492113 0.250607 O\n0.750000 0.373789 0.468337 O\n0.750000 0.887323 0.497911 O\n0.250000 0.112677 0.502089 O\n0.250000 0.626211 0.531663 O\n0.250000 0.507887 0.749393 O\n0.250000 0.761304 0.740113 O\n0.750000 0.261304 0.759887 O\n0.750000 0.007887 0.750607 O\n0.750000 0.126211 0.968337 O\n0.750000 0.612677 0.997911 O\n",
"nsites": 28,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-Mn-O",
"density": 4.146951005134456,
"density_atomic": 0.09419317276088288,
"volume": 297.2614593955796,
"volume_molar": 6.3933941107257315,
"formula_full": "Mn4 Fe4 B4 O16",
"formula_reduced": "MnFeBO4",
"formula_anonymous": "ABCD4",
"energy": -238.33062699,
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"updated_at": "2021-11-28T01:35:07.243000Z",
"spacegroup": 62
}
]
}