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{
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{
"id": "mp-1218399",
"created_at": "2022-09-04T14:46:16.074853Z",
"structure_string": "Sr4 Fe1 Ru1 O8\n1.0\n2.799011 -6.339577 0.000000\n2.799011 6.339577 0.000000\n0.000000 0.000000 5.597535\nSr Fe Ru O\n4 1 1 8\ndirect\n0.645719 0.354281 0.000000 Sr\n0.144505 0.855495 0.500000 Sr\n0.855495 0.144505 0.500000 Sr\n0.354281 0.645719 0.000000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ru\n0.747604 0.747604 0.253397 O\n0.252396 0.252396 0.746603 O\n0.252396 0.252396 0.253397 O\n0.747604 0.747604 0.746603 O\n0.838666 0.161334 0.000000 O\n0.339960 0.660040 0.500000 O\n0.660040 0.339960 0.500000 O\n0.161334 0.838666 0.000000 O\n",
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{
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"structure_string": "Hf1 Ta2 N3\n1.0\n2.625277 -4.547114 0.000000\n2.625277 4.547114 0.000000\n0.000000 0.000000 2.992004\nHf Ta N\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n",
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{
"id": "mp-6956",
"created_at": "2022-09-04T14:46:11.215548Z",
"structure_string": "La1 Fe2 P2\n1.0\n-1.909333 1.909333 5.460808\n1.909333 -1.909333 5.460808\n1.909333 1.909333 -5.460808\nLa Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.649464 0.649464 0.000000 P\n0.350536 0.350536 0.000000 P\n",
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"formula_full": "La1 Fe2 P2",
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"updated_at": "2021-11-28T01:37:19.456000Z",
"spacegroup": 139
},
{
"id": "mp-1219352",
"created_at": "2022-09-04T14:46:16.084399Z",
"structure_string": "Sm2 Mn17 C2\n1.0\n4.320487 4.798598 0.000000\n-4.320487 4.798598 0.000000\n0.000000 0.949565 6.397188\nSm Mn C\n2 17 2\ndirect\n0.355824 0.355824 0.344639 Sm\n0.644176 0.644176 0.655361 Sm\n0.094770 0.094770 0.094618 Mn\n0.905230 0.905230 0.905382 Mn\n0.729314 0.270686 0.000000 Mn\n0.281398 0.006586 0.719720 Mn\n0.993414 0.718602 0.280280 Mn\n0.718602 0.993414 0.280280 Mn\n0.006586 0.281398 0.719720 Mn\n0.270686 0.729314 0.000000 Mn\n0.133480 0.664520 0.662050 Mn\n0.654401 0.654401 0.128585 Mn\n0.664520 0.133480 0.662050 Mn\n0.866520 0.335480 0.337950 Mn\n0.345599 0.345599 0.871415 Mn\n0.335480 0.866520 0.337950 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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"formula_full": "Sm2 Mn17 C2",
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"updated_at": "2021-11-28T01:37:29.231000Z",
"spacegroup": 12
},
{
"id": "mp-1215261",
"created_at": "2022-09-04T14:46:11.133865Z",
"structure_string": "Zr4 V4 Fe4\n1.0\n-2.560954 -4.435704 0.000000\n-5.108089 -0.007980 0.000000\n0.000000 0.000000 -8.193967\nZr V Fe\n4 4 4\ndirect\n0.333956 0.332088 0.569329 Zr\n0.667345 0.665310 0.442918 Zr\n0.667345 0.665310 0.057082 Zr\n0.333956 0.332088 0.930671 Zr\n0.663708 0.170063 0.250000 V\n0.166229 0.170063 0.250000 V\n0.001925 0.996150 0.517769 V\n0.001925 0.996150 0.982231 V\n0.826370 0.347260 0.750000 Fe\n0.344215 0.827581 0.750000 Fe\n0.828204 0.827581 0.750000 Fe\n0.164822 0.670355 0.250000 Fe\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.090452883173311,
"density_atomic": 0.06469309253202273,
"volume": 185.4912098082197,
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"formula_full": "Zr4 V4 Fe4",
"formula_reduced": "ZrVFe",
"formula_anonymous": "ABC",
"energy": -106.65191081999998,
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"updated_at": "2021-11-28T01:37:15.495000Z",
"spacegroup": 38
},
{
"id": "mp-34289",
"created_at": "2022-09-04T14:46:16.087937Z",
"structure_string": "Ti1 Nb1 S4\n1.0\n1.692706 6.793254 0.000000\n-1.692706 6.793254 0.000000\n0.000000 2.524073 5.312956\nTi Nb S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Nb\n0.877031 0.877031 0.795274 S\n0.619981 0.619981 0.718202 S\n0.380019 0.380019 0.281798 S\n0.122969 0.122969 0.204726 S\n",
"nsites": 6,
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"elements": [
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"density": 3.6561976373527325,
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"volume": 122.18716875297395,
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"formula_full": "Ti1 Nb1 S4",
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"energy": -43.29935728,
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"updated_at": "2021-11-28T01:37:30.472000Z",
"spacegroup": 12
},
{
"id": "mp-1076718",
"created_at": "2022-09-04T14:46:11.114747Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n-0.001262 0.000635 5.452631\n5.452223 0.000847 -0.001264\n-2.724458 8.429414 -2.724713\nSr Mn O\n4 4 10\ndirect\n0.621373 0.117061 0.221195 Sr\n0.400436 0.883388 0.778755 Sr\n0.120278 0.604660 0.221343 Sr\n0.898674 0.395377 0.778630 Sr\n0.218851 0.187825 0.499556 Mn\n0.719583 0.812270 0.500004 Mn\n0.509300 0.500159 0.000349 Mn\n0.009677 0.999959 0.000364 Mn\n0.866193 0.152713 0.499848 O\n0.367084 0.849231 0.499802 O\n0.256311 0.248848 0.996419 O\n0.260717 0.751483 0.004501 O\n0.756568 0.246899 0.996555 O\n0.760603 0.752035 0.003539 O\n0.154444 0.149886 0.281163 O\n0.871971 0.849475 0.718194 O\n0.660478 0.623475 0.283069 O\n0.375462 0.375257 0.716715 O\n",
"nsites": 18,
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"density": 4.8382828648630465,
"density_atomic": 0.07182196182852099,
"volume": 250.61972051078223,
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"formula_full": "Sr4 Mn4 O10",
"formula_reduced": "Sr2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy": -138.74942996,
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"spacegroup": 46
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{
"id": "mp-1221594",
"created_at": "2022-09-04T14:46:11.917571Z",
"structure_string": "Mn2 O8\n1.0\n-2.874027 2.874027 4.957006\n2.874027 -2.874027 4.957006\n2.874027 2.874027 -4.957006\nMn O\n2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.155138 0.425985 0.270847 O\n0.175985 0.405138 0.770847 O\n0.634291 0.405138 0.229153 O\n0.155138 0.884291 0.729153 O\n0.594862 0.824015 0.229153 O\n0.574015 0.844862 0.729153 O\n0.115709 0.844862 0.270847 O\n0.594862 0.365709 0.770847 O\n",
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{
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"structure_string": "Tb4 Si6\n1.0\n2.118843 -12.035084 0.000000\n2.118843 12.035084 0.000000\n0.000000 0.000000 4.284060\nTb Si\n4 6\ndirect\n0.253625 0.746375 0.250000 Tb\n0.746375 0.253625 0.750000 Tb\n0.617881 0.382119 0.250000 Tb\n0.382119 0.617881 0.750000 Tb\n0.478504 0.521496 0.250000 Si\n0.521496 0.478504 0.750000 Si\n0.835873 0.164127 0.250000 Si\n0.164127 0.835873 0.750000 Si\n0.068323 0.931677 0.750000 Si\n0.931677 0.068323 0.250000 Si\n",
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{
"id": "mp-1189387",
"created_at": "2022-09-04T14:46:11.158615Z",
"structure_string": "Pu4 B8 Ru4\n1.0\n0.000000 -5.385029 0.000000\n-5.756348 0.000000 0.000000\n0.000000 0.000000 -6.430487\nPu B Ru\n4 8 4\ndirect\n0.750000 0.500510 0.162700 Pu\n0.750000 0.000510 0.337300 Pu\n0.250000 0.499490 0.837300 Pu\n0.250000 0.999490 0.662700 Pu\n0.913292 0.129312 0.963090 B\n0.586708 0.629312 0.536910 B\n0.413292 0.870688 0.036910 B\n0.086708 0.370688 0.463090 B\n0.086708 0.870688 0.036910 B\n0.413292 0.370688 0.463090 B\n0.586708 0.129312 0.963090 B\n0.913292 0.629312 0.536910 B\n0.750000 0.307396 0.684127 Ru\n0.750000 0.807396 0.815873 Ru\n0.250000 0.692604 0.315873 Ru\n0.250000 0.192604 0.184127 Ru\n",
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"density": 12.21888483787313,
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"formula_full": "Pu4 B8 Ru4",
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{
"id": "mp-9454",
"created_at": "2022-09-04T14:46:16.113995Z",
"structure_string": "Sr6 Mg2 Ir2 O12\n1.0\n4.677166 -4.866909 0.000000\n4.677166 4.866909 0.000000\n-0.387185 0.000000 6.738900\nSr Mg Ir O\n6 2 2 12\ndirect\n0.614037 0.250000 0.885963 Sr\n0.885963 0.614037 0.250000 Sr\n0.750000 0.114037 0.385963 Sr\n0.385963 0.750000 0.114037 Sr\n0.114037 0.385963 0.750000 Sr\n0.250000 0.885963 0.614037 Sr\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.595610 0.787001 0.463393 O\n0.463393 0.595610 0.787001 O\n0.787001 0.463393 0.595610 O\n0.904390 0.036607 0.712999 O\n0.712999 0.904390 0.036607 O\n0.036607 0.712999 0.904390 O\n0.404390 0.212999 0.536607 O\n0.536607 0.404390 0.212999 O\n0.212999 0.536607 0.404390 O\n0.095610 0.963393 0.287001 O\n0.963393 0.287001 0.095610 O\n0.287001 0.095610 0.963393 O\n",
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{
"id": "mp-1225454",
"created_at": "2022-09-04T14:46:16.116592Z",
"structure_string": "Dy4 Fe2 Mo2 O14\n1.0\n3.615298 6.286742 0.000000\n-3.615298 6.286742 0.000000\n0.000000 4.158270 5.996208\nDy Fe Mo O\n4 2 2 14\ndirect\n0.000000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.117916 0.117916 0.113805 O\n0.882084 0.882084 0.886195 O\n0.391942 0.829366 0.833523 O\n0.829366 0.391942 0.833523 O\n0.836778 0.836778 0.384752 O\n0.608058 0.170634 0.166477 O\n0.170634 0.608058 0.166477 O\n0.163222 0.163222 0.615248 O\n0.874767 0.398189 0.392258 O\n0.398189 0.874767 0.392258 O\n0.398930 0.398930 0.870806 O\n0.125233 0.601811 0.607742 O\n0.601811 0.125233 0.607742 O\n0.601070 0.601070 0.129194 O\n",
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"volume": 272.5689768166032,
"volume_molar": 7.461130659994369,
"formula_full": "Dy4 Fe2 Mo2 O14",
"formula_reduced": "Dy2FeMoO7",
"formula_anonymous": "ABC2D7",
"energy": -186.47701194,
"energy_per_atom": -8.476227815454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.94301194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.231000Z",
"spacegroup": 12
}
]
}