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{
"id": "mp-1034572",
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"structure_string": "Mg14 V1 Sn1 O16\n1.0\n8.671409 0.000000 0.000000\n0.000000 8.736226 0.000000\n0.000000 0.000000 4.367023\nMg V Sn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.242214 0.500000 Mg\n0.000000 0.757786 0.500000 Mg\n0.500000 0.248375 0.500000 Mg\n0.500000 0.751625 0.500000 Mg\n0.251815 0.000000 0.500000 Mg\n0.259147 0.500000 0.500000 Mg\n0.748185 0.000000 0.500000 Mg\n0.740853 0.500000 0.500000 Mg\n0.254980 0.246030 0.000000 Mg\n0.254980 0.753970 0.000000 Mg\n0.745020 0.246030 0.000000 Mg\n0.745020 0.753970 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Sn\n0.256721 0.000000 0.000000 O\n0.272712 0.500000 0.000000 O\n0.743279 0.000000 0.000000 O\n0.727288 0.500000 0.000000 O\n0.249712 0.249409 0.500000 O\n0.249712 0.750591 0.500000 O\n0.750288 0.249409 0.500000 O\n0.750288 0.750591 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.235927 0.000000 O\n0.000000 0.764073 0.000000 O\n0.500000 0.245390 0.000000 O\n0.500000 0.754610 0.000000 O\n",
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{
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"structure_string": "Sb4 C4 N8 O4 F12\n1.0\n8.311816 0.000000 0.000000\n0.000000 9.660388 0.000000\n0.000000 0.000000 7.526373\nSb C N O F\n4 4 8 4 12\ndirect\n0.906087 0.892164 0.513084 Sb\n0.093913 0.107836 0.013084 Sb\n0.593913 0.892164 0.013084 Sb\n0.406087 0.107836 0.513084 Sb\n0.045304 0.715058 0.128505 C\n0.954696 0.284942 0.628505 C\n0.454696 0.715058 0.628505 C\n0.545304 0.284942 0.128505 C\n0.630591 0.403114 0.170785 N\n0.369409 0.596886 0.670786 N\n0.869409 0.403114 0.670786 N\n0.130591 0.596886 0.170785 N\n0.547762 0.400132 0.019949 N\n0.452238 0.599868 0.519949 N\n0.952238 0.400132 0.519949 N\n0.047762 0.599868 0.019949 N\n0.999488 0.168844 0.662905 O\n0.000512 0.831156 0.162905 O\n0.500512 0.168844 0.162905 O\n0.499488 0.831156 0.662905 O\n0.132282 0.304266 0.983151 F\n0.867718 0.695734 0.483151 F\n0.367718 0.304266 0.483151 F\n0.632282 0.695734 0.983151 F\n0.855779 0.878262 0.769310 F\n0.144221 0.121738 0.269310 F\n0.644221 0.878262 0.269310 F\n0.355779 0.121738 0.769310 F\n0.632544 0.143074 0.569311 F\n0.367456 0.856926 0.069311 F\n0.867456 0.143074 0.069311 F\n0.132544 0.856926 0.569311 F\n",
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"elements": [
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],
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"formula_full": "Sb4 C4 N8 O4 F12",
"formula_reduced": "SbCN2OF3",
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"energy": -202.3107541,
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"spacegroup": 29
},
{
"id": "mp-766386",
"created_at": "2022-09-04T14:48:31.058195Z",
"structure_string": "Mn6 Fe2 P8 O32\n1.0\n6.012167 9.842411 0.000000\n-6.012167 9.842411 0.000000\n0.000000 0.000256 4.928901\nMn Fe P O\n6 2 8 32\ndirect\n0.517066 0.016470 0.930766 Mn\n0.016470 0.517066 0.930766 Mn\n0.265453 0.767941 0.568800 Mn\n0.767941 0.265453 0.568800 Mn\n0.732306 0.732306 0.428894 Mn\n0.981686 0.981686 0.073794 Mn\n0.236946 0.236946 0.457827 Fe\n0.487534 0.487534 0.040280 Fe\n0.825089 0.825089 0.915585 P\n0.326479 0.326479 0.911865 P\n0.576979 0.576979 0.585960 P\n0.074633 0.074633 0.586991 P\n0.926472 0.422949 0.416845 P\n0.422949 0.926472 0.416845 P\n0.672339 0.177051 0.082949 P\n0.177051 0.672339 0.082949 P\n0.901757 0.901757 0.855700 O\n0.402079 0.402079 0.843315 O\n0.387771 0.189907 0.764070 O\n0.889749 0.689261 0.772599 O\n0.689261 0.889749 0.772599 O\n0.189907 0.387771 0.764070 O\n0.683382 0.185086 0.772102 O\n0.185086 0.683382 0.772102 O\n0.434039 0.934543 0.727740 O\n0.934543 0.434039 0.727740 O\n0.639120 0.441248 0.735166 O\n0.441248 0.639120 0.735166 O\n0.138441 0.937974 0.728472 O\n0.937974 0.138441 0.728472 O\n0.150629 0.150629 0.648146 O\n0.653225 0.653225 0.653037 O\n0.847307 0.348390 0.357526 O\n0.348390 0.847307 0.357526 O\n0.559287 0.862435 0.274564 O\n0.062760 0.356622 0.277668 O\n0.356622 0.062760 0.277668 O\n0.862435 0.559287 0.274564 O\n0.064215 0.064215 0.276840 O\n0.566173 0.566173 0.280524 O\n0.815024 0.815024 0.225493 O\n0.315082 0.315082 0.217211 O\n0.313795 0.606831 0.221537 O\n0.808357 0.112306 0.225946 O\n0.606831 0.313795 0.221537 O\n0.112306 0.808357 0.225946 O\n0.595263 0.100443 0.142504 O\n0.100443 0.595263 0.142504 O\n",
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"volume": 583.3277306078058,
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"formula_full": "Mn6 Fe2 P8 O32",
"formula_reduced": "Mn3Fe(PO4)4",
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"energy": -389.05833422,
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"spacegroup": 8
},
{
"id": "mp-7926",
"created_at": "2022-09-04T14:48:29.485248Z",
"structure_string": "Ta4 Se8\n1.0\n1.737442 -3.009338 0.000000\n1.737442 3.009338 0.000000\n0.000000 0.000000 28.521580\nTa Se\n4 8\ndirect\n0.666667 0.333333 0.373935 Ta\n0.333333 0.666667 0.873935 Ta\n0.666667 0.333333 0.121408 Ta\n0.333333 0.666667 0.621408 Ta\n0.666667 0.333333 0.932776 Se\n0.333333 0.666667 0.432776 Se\n0.666667 0.333333 0.815071 Se\n0.333333 0.666667 0.315071 Se\n0.000000 0.000000 0.062563 Se\n0.000000 0.000000 0.562563 Se\n0.000000 0.000000 0.180248 Se\n0.000000 0.000000 0.680248 Se\n",
"nsites": 12,
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"formula_full": "Ta4 Se8",
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{
"id": "mp-775304",
"created_at": "2022-09-04T14:48:30.023823Z",
"structure_string": "Na9 Li1 Fe10 Si20 O60\n1.0\n9.808619 0.000000 0.000000\n-1.644373 10.252673 0.000000\n-1.615594 -1.225061 11.066072\nNa Li Fe Si O\n9 1 10 20 60\ndirect\n0.990663 0.712687 0.981351 Na\n0.809385 0.487381 0.618742 Na\n0.790694 0.912604 0.581341 Na\n0.609500 0.687483 0.218655 Na\n0.390552 0.312631 0.781280 Na\n0.209287 0.087364 0.418637 Na\n0.409287 0.887420 0.818760 Na\n0.190571 0.512432 0.381186 Na\n0.009436 0.287342 0.018725 Na\n0.592746 0.121017 0.185506 Li\n0.870088 0.230852 0.740542 Fe\n0.929663 0.969056 0.859730 Fe\n0.729572 0.168640 0.458628 Fe\n0.670141 0.430630 0.340287 Fe\n0.529544 0.368105 0.059735 Fe\n0.470333 0.631131 0.940712 Fe\n0.329744 0.569016 0.659509 Fe\n0.270442 0.831100 0.540318 Fe\n0.070204 0.030802 0.140397 Fe\n0.129867 0.769155 0.259397 Fe\n0.924336 0.275580 0.268606 Si\n0.860815 0.518636 0.140561 Si\n0.939068 0.681150 0.459466 Si\n0.874729 0.923530 0.330837 Si\n0.738659 0.881665 0.060272 Si\n0.725358 0.476479 0.869305 Si\n0.674096 0.123182 0.932284 Si\n0.660863 0.718751 0.740424 Si\n0.539222 0.081449 0.660054 Si\n0.525360 0.676671 0.469040 Si\n0.474745 0.323584 0.530611 Si\n0.461644 0.919626 0.339167 Si\n0.339605 0.280252 0.259281 Si\n0.326067 0.877203 0.069175 Si\n0.274853 0.523517 0.130730 Si\n0.260843 0.118784 0.940358 Si\n0.125313 0.076422 0.669272 Si\n0.060673 0.318649 0.540337 Si\n0.139102 0.481290 0.859571 Si\n0.074645 0.723589 0.730664 Si\n0.948380 0.155954 0.176207 O\n0.949759 0.408475 0.195957 O\n0.971115 0.064531 0.712702 O\n0.950151 0.664959 0.181005 O\n0.852427 0.043797 0.423796 O\n0.902612 0.291215 0.575866 O\n0.896620 0.908867 0.023987 O\n0.952470 0.701711 0.609408 O\n0.849814 0.534620 0.418862 O\n0.768208 0.261172 0.309251 O\n0.828041 0.135640 0.887962 O\n0.849873 0.791186 0.404340 O\n0.650798 0.241414 0.027183 O\n0.847383 0.497889 0.990597 O\n0.702677 0.491150 0.176152 O\n0.696809 0.108642 0.623535 O\n0.752680 0.901434 0.210006 O\n0.747934 0.356117 0.776624 O\n0.649835 0.735158 0.018993 O\n0.750101 0.608715 0.795776 O\n0.629001 0.335618 0.487240 O\n0.649035 0.991983 0.006769 O\n0.750007 0.865147 0.781026 O\n0.551189 0.066553 0.376830 O\n0.647423 0.698185 0.590402 O\n0.498103 0.304126 0.223413 O\n0.552817 0.102182 0.810134 O\n0.547904 0.556122 0.376367 O\n0.550089 0.809245 0.395557 O\n0.571350 0.463877 0.912818 O\n0.429043 0.535377 0.087503 O\n0.450004 0.191258 0.604133 O\n0.452062 0.443780 0.623355 O\n0.449130 0.900591 0.189531 O\n0.502863 0.691170 0.775992 O\n0.352840 0.301824 0.409241 O\n0.449979 0.935159 0.619149 O\n0.249238 0.134537 0.219063 O\n0.349886 0.008838 0.995139 O\n0.371243 0.664512 0.512514 O\n0.251210 0.391129 0.204285 O\n0.349810 0.265302 0.980762 O\n0.252156 0.643754 0.223469 O\n0.247450 0.098234 0.790384 O\n0.303820 0.891754 0.375717 O\n0.297115 0.508776 0.823978 O\n0.152572 0.501787 0.009543 O\n0.348081 0.756256 0.976780 O\n0.150029 0.208682 0.595652 O\n0.171735 0.864496 0.112718 O\n0.228812 0.735556 0.687310 O\n0.150128 0.464932 0.580843 O\n0.046078 0.298079 0.390324 O\n0.102757 0.091255 0.975887 O\n0.097177 0.708791 0.423941 O\n0.147974 0.956158 0.576548 O\n0.049759 0.334919 0.818968 O\n0.028898 0.935432 0.287493 O\n0.049873 0.591287 0.804189 O\n0.051959 0.843829 0.823373 O\n",
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{
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"structure_string": "Na3 Tb1 V2 O8\n1.0\n2.960444 -5.127640 0.000000\n2.960444 5.127640 0.000000\n0.000000 0.000000 7.170472\nNa Tb V O\n3 1 2 8\ndirect\n0.333333 0.666667 0.680495 Na\n0.666667 0.333333 0.319505 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Tb\n0.333333 0.666667 0.219009 V\n0.666667 0.333333 0.780991 V\n0.333333 0.666667 0.985045 O\n0.666667 0.333333 0.014955 O\n0.173344 0.826656 0.308268 O\n0.826656 0.173344 0.691732 O\n0.173344 0.346688 0.308268 O\n0.826656 0.653312 0.691732 O\n0.653312 0.826656 0.308268 O\n0.346688 0.173344 0.691732 O\n",
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1694562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.508000Z",
"spacegroup": 59
},
{
"id": "mp-1198278",
"created_at": "2022-09-04T14:48:29.610121Z",
"structure_string": "Nb6 N4 Cl14 O10\n1.0\n4.518741 8.563436 0.000000\n-4.518741 8.563436 0.000000\n0.000000 4.120065 10.592800\nNb N Cl O\n6 4 14 10\ndirect\n0.217949 0.791971 0.521361 Nb\n0.208029 0.782051 0.978639 Nb\n0.782051 0.208029 0.478639 Nb\n0.791971 0.217949 0.021361 Nb\n0.467906 0.532094 0.250000 Nb\n0.532094 0.467906 0.750000 Nb\n0.753577 0.842540 0.854833 N\n0.157460 0.246423 0.645167 N\n0.246423 0.157460 0.145167 N\n0.842540 0.753577 0.354833 N\n0.061209 0.643666 0.635478 Cl\n0.356334 0.938791 0.864522 Cl\n0.938791 0.356334 0.364522 Cl\n0.643666 0.061209 0.135478 Cl\n0.359996 0.944022 0.464236 Cl\n0.055978 0.640004 0.035764 Cl\n0.640004 0.055978 0.535764 Cl\n0.944022 0.359996 0.964236 Cl\n0.281429 0.423332 0.331492 Cl\n0.576668 0.718571 0.168508 Cl\n0.718571 0.576668 0.668508 Cl\n0.423332 0.281429 0.831492 Cl\n0.090530 0.909470 0.750000 Cl\n0.909470 0.090530 0.250000 Cl\n0.290588 0.711340 0.377696 O\n0.288660 0.709412 0.122304 O\n0.709412 0.288660 0.622304 O\n0.711340 0.290588 0.877696 O\n0.396563 0.606201 0.625166 O\n0.393799 0.603437 0.874834 O\n0.603437 0.393799 0.374834 O\n0.606201 0.396563 0.125166 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Nb",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-Nb-O",
"density": 2.5720447201344774,
"density_atomic": 0.04147368672379697,
"volume": 819.7969046357125,
"volume_molar": 14.520389277436932,
"formula_full": "Nb6 N4 Cl14 O10",
"formula_reduced": "Nb3N2Cl7O5",
"formula_anonymous": "A2B3C5D7",
"energy": -211.0360302,
"energy_per_atom": -6.206942064705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.5700302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9729337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.513000Z",
"spacegroup": 15
}
]
}