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{
"id": "mp-1191346",
"created_at": "2022-09-04T14:40:57.290146Z",
"structure_string": "Gd2 Fe17 C3\n1.0\n4.850697 -4.333508 0.000000\n4.850697 4.333508 0.000000\n0.979233 0.000000 6.430370\nGd Fe C\n2 17 3\ndirect\n0.661014 0.661014 0.661014 Gd\n0.338986 0.338986 0.338986 Gd\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.715506 0.284494 0.000000 Fe\n0.000000 0.715506 0.284494 Fe\n0.284494 0.000000 0.715506 Fe\n0.000000 0.284494 0.715506 Fe\n0.715506 0.000000 0.284494 Fe\n0.284494 0.715506 0.000000 Fe\n0.344818 0.344818 0.854617 Fe\n0.854617 0.344818 0.344818 Fe\n0.344818 0.854617 0.344818 Fe\n0.655182 0.655182 0.145383 Fe\n0.145383 0.655182 0.655182 Fe\n0.655182 0.145383 0.655182 Fe\n0.905363 0.905363 0.905363 Fe\n0.094637 0.094637 0.094637 Fe\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Fe-Gd",
"density": 7.984511746645063,
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"volume": 270.33962571562614,
"volume_molar": 7.400105813932802,
"formula_full": "Gd2 Fe17 C3",
"formula_reduced": "Gd2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -201.04770888,
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"updated_at": "2021-11-28T01:34:57.370000Z",
"spacegroup": 166
},
{
"id": "mp-7214",
"created_at": "2022-09-04T14:40:53.743527Z",
"structure_string": "Sr24 Cr8 N32\n1.0\n9.626247 0.000000 0.000000\n0.000000 10.236863 0.000000\n0.000000 0.000000 11.362356\nSr Cr N\n24 8 32\ndirect\n0.528935 0.372387 0.393575 Sr\n0.200159 0.717252 0.384837 Sr\n0.799841 0.782748 0.884837 Sr\n0.299841 0.217252 0.615163 Sr\n0.299841 0.717252 0.884837 Sr\n0.799841 0.282748 0.615163 Sr\n0.200159 0.217252 0.115163 Sr\n0.700159 0.782748 0.384837 Sr\n0.700159 0.282748 0.115163 Sr\n0.028935 0.627613 0.106425 Sr\n0.971065 0.872387 0.606425 Sr\n0.471065 0.127613 0.893575 Sr\n0.471065 0.627613 0.606425 Sr\n0.971065 0.372387 0.893575 Sr\n0.028935 0.127613 0.393575 Sr\n0.528935 0.872387 0.106425 Sr\n0.874176 0.472368 0.358006 Sr\n0.374176 0.527632 0.141994 Sr\n0.625824 0.972368 0.641994 Sr\n0.125824 0.027632 0.858006 Sr\n0.125824 0.527632 0.641994 Sr\n0.625824 0.472368 0.858006 Sr\n0.374176 0.027632 0.358006 Sr\n0.874176 0.972368 0.141994 Sr\n0.696460 0.098180 0.388143 Cr\n0.196460 0.901820 0.111857 Cr\n0.803540 0.598180 0.611857 Cr\n0.303540 0.401820 0.888143 Cr\n0.303540 0.901820 0.611857 Cr\n0.803540 0.098180 0.888143 Cr\n0.196460 0.401820 0.388143 Cr\n0.696460 0.598180 0.111857 Cr\n0.786802 0.230590 0.325833 N\n0.286802 0.769410 0.174167 N\n0.713198 0.730590 0.674167 N\n0.213198 0.269410 0.825833 N\n0.213198 0.769410 0.674167 N\n0.713198 0.230590 0.825833 N\n0.286802 0.269410 0.325833 N\n0.786802 0.730590 0.174167 N\n0.812293 0.497355 0.033057 N\n0.312293 0.502645 0.466943 N\n0.687707 0.997355 0.966943 N\n0.187707 0.002645 0.533057 N\n0.187707 0.502645 0.966943 N\n0.687707 0.497355 0.533057 N\n0.312293 0.002645 0.033057 N\n0.620652 0.000719 0.280054 N\n0.569277 0.154170 0.488267 N\n0.069277 0.845830 0.011733 N\n0.930723 0.654170 0.511733 N\n0.430723 0.345830 0.988267 N\n0.430723 0.845830 0.511733 N\n0.930723 0.154170 0.988267 N\n0.069277 0.345830 0.488267 N\n0.569277 0.654170 0.011733 N\n0.620652 0.500719 0.219946 N\n0.120652 0.499281 0.280054 N\n0.879348 0.000719 0.780054 N\n0.379348 0.999281 0.719946 N\n0.379348 0.499281 0.780054 N\n0.879348 0.500719 0.719946 N\n0.120652 0.999281 0.219946 N\n0.812293 0.997355 0.466943 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sr",
"Cr",
"N"
],
"chemical_system": "Cr-N-Sr",
"density": 4.400313411213488,
"density_atomic": 0.05715940370311165,
"volume": 1119.6757813013357,
"volume_molar": 10.535695563374405,
"formula_full": "Sr24 Cr8 N32",
"formula_reduced": "Sr3CrN4",
"formula_anonymous": "AB3C4",
"energy": -454.48637113,
"energy_per_atom": -7.10134954890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -442.93437113,
"band_gap": 1.5373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.368000Z",
"spacegroup": 61
},
{
"id": "mp-1080080",
"created_at": "2022-09-04T14:40:29.663029Z",
"structure_string": "La2 Al2 O6\n1.0\n-2.694150 2.694150 3.839819\n2.694150 -2.694150 3.839819\n2.694150 2.694150 -3.839819\nLa Al O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.779015 0.279015 0.058030 O\n0.220985 0.720985 0.941970 O\n0.279015 0.220985 0.500000 O\n0.720985 0.779015 0.500000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Al",
"O"
],
"chemical_system": "Al-La-O",
"density": 6.371556760804746,
"density_atomic": 0.08969860968486773,
"volume": 111.48444814398292,
"volume_molar": 6.713750392739859,
"formula_full": "La2 Al2 O6",
"formula_reduced": "LaAlO3",
"formula_anonymous": "ABC3",
"energy": -84.26382429,
"energy_per_atom": -8.426382429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -80.14182429,
"band_gap": 3.5192999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.366000Z",
"spacegroup": 140
},
{
"id": "mp-1028919",
"created_at": "2022-09-04T14:40:53.446024Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.698819 -2.942442 0.000000\n1.698819 2.942442 0.000000\n0.000000 0.000000 40.448430\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.706131 Te\n0.666667 0.333333 0.421420 Te\n0.666667 0.333333 0.514148 Te\n0.333333 0.666667 0.612934 Te\n0.333333 0.666667 0.467772 Mo\n0.666667 0.333333 0.281679 Mo\n0.333333 0.666667 0.093896 W\n0.666667 0.333333 0.659545 W\n0.666667 0.333333 0.052980 Se\n0.666667 0.333333 0.134840 Se\n0.333333 0.666667 0.318841 S\n0.333333 0.666667 0.244562 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.305524044250125,
"density_atomic": 0.029675261904548878,
"volume": 404.3772229744175,
"volume_molar": 20.293471307415402,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.73829748,
"energy_per_atom": -6.978191456666667,
"energy_above_hull": null,
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"energy_uncorrected": -80.10029748,
"band_gap": 1.2454,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.365000Z",
"spacegroup": 156
},
{
"id": "mp-887341",
"created_at": "2022-09-04T14:40:08.276349Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n9.814218 0.000000 0.000000\n0.444340 9.863979 0.000000\n0.426573 0.630084 9.860078\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.950398 0.000971 0.018331 Li\n0.265658 0.946545 0.857897 Li\n0.929720 0.867526 0.267580 Li\n0.444958 0.772477 0.354494 Li\n0.149518 0.728707 0.052747 Li\n0.229561 0.631006 0.570769 Li\n0.637748 0.556205 0.238801 Li\n0.482085 0.501414 0.549211 Li\n0.769836 0.356291 0.453250 Li\n0.530048 0.224849 0.666956 Li\n0.839325 0.268894 0.964245 Li\n0.051935 0.145920 0.732857 Li\n0.470603 0.243246 0.028982 Mn\n0.245594 0.029494 0.469748 Mn\n0.743810 0.967632 0.522272 V\n0.750594 0.748656 0.747462 V\n0.533524 0.749228 0.964342 V\n0.976251 0.531865 0.758079 V\n0.036344 0.467476 0.252120 V\n0.254115 0.250621 0.249577 V\n0.332250 0.949464 0.141905 P\n0.048284 0.854149 0.666770 P\n0.447022 0.825013 0.645028 P\n0.853706 0.675059 0.049766 P\n0.833935 0.645613 0.452532 P\n0.353394 0.551893 0.173979 P\n0.652940 0.449028 0.824467 P\n0.177327 0.354228 0.550538 P\n0.151790 0.325240 0.952183 P\n0.550022 0.173340 0.347706 P\n0.953718 0.147640 0.325127 P\n0.675684 0.046926 0.840191 P\n0.381194 0.965415 0.596784 O\n0.094674 0.943984 0.774349 O\n0.671033 0.885397 0.873893 O\n0.887713 0.877643 0.661630 O\n0.309752 0.911289 0.294155 O\n0.112885 0.892609 0.524045 O\n0.218147 0.909391 0.052785 O\n0.471308 0.885569 0.094757 O\n0.607268 0.828568 0.618758 O\n0.410290 0.809211 0.799563 O\n0.806878 0.801057 0.416768 O\n0.937189 0.792192 0.092526 O\n0.879954 0.672804 0.890149 O\n0.402707 0.711892 0.559886 O\n0.084913 0.699796 0.694326 O\n0.698133 0.686361 0.086970 O\n0.836989 0.621167 0.613616 O\n0.621116 0.609412 0.830322 O\n0.973886 0.607081 0.387693 O\n0.392547 0.621777 0.033602 O\n0.442824 0.598827 0.283509 O\n0.721392 0.557066 0.408753 O\n0.197229 0.587953 0.197288 O\n0.907825 0.537526 0.114201 O\n0.105096 0.469884 0.893736 O\n0.811010 0.420710 0.817459 O\n0.585136 0.404526 0.700832 O\n0.294943 0.439835 0.584625 O\n0.606759 0.377781 0.962537 O\n0.039360 0.404603 0.614792 O\n0.377424 0.394250 0.171499 O\n0.167483 0.375237 0.387932 O\n0.919403 0.304366 0.310296 O\n0.304988 0.301427 0.917190 O\n0.596939 0.281500 0.436656 O\n0.123211 0.327425 0.113058 O\n0.058906 0.217528 0.906926 O\n0.583143 0.199795 0.194550 O\n0.193559 0.200478 0.590948 O\n0.387825 0.168043 0.378922 O\n0.536794 0.114288 0.879064 O\n0.798004 0.092265 0.912088 O\n0.885675 0.100009 0.461756 O\n0.688715 0.076331 0.682801 O\n0.116221 0.120935 0.337303 O\n0.916957 0.066491 0.207651 O\n0.337913 0.112723 0.120885 O\n0.608252 0.028965 0.392991 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.850363916530618,
"density_atomic": 0.08381114943852903,
"volume": 954.5269398634807,
"volume_molar": 7.18536948883742,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -609.3536901499999,
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"updated_at": "2021-11-28T01:34:57.364000Z",
"spacegroup": 1
},
{
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