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{
"id": "mp-600242",
"created_at": "2022-09-04T14:48:24.299541Z",
"structure_string": "In4 H96 C24 Br24 N12\n1.0\n9.012571 -14.823286 0.000000\n9.012571 14.823286 0.000000\n-15.367798 0.000000 8.049040\nIn H C Br N\n4 96 24 24 12\ndirect\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.326053 0.095269 0.563013 H\n0.943586 0.115568 0.476755 H\n0.548958 0.615191 0.326221 H\n0.239483 0.648686 0.017869 H\n0.673101 0.959744 0.877194 H\n0.402105 0.690242 0.569587 H\n0.482116 0.668074 0.542504 H\n0.935660 0.756920 0.716648 H\n0.587532 0.980996 0.801483 H\n0.716648 0.935660 0.756920 H\n0.648686 0.017869 0.239483 H\n0.523245 0.056414 0.884432 H\n0.309758 0.430413 0.597895 H\n0.945840 0.031405 0.554014 H\n0.017869 0.239483 0.648686 H\n0.673779 0.451042 0.384809 H\n0.625203 0.944125 0.679592 H\n0.031405 0.554014 0.945840 H\n0.200103 0.069524 0.448265 H\n0.884432 0.523245 0.056414 H\n0.615191 0.326221 0.548958 H\n0.954592 0.800822 0.133368 H\n0.055875 0.320408 0.374797 H\n0.930476 0.551735 0.799897 H\n0.904731 0.436987 0.673947 H\n0.430413 0.597895 0.309758 H\n0.121610 0.638178 0.249099 H\n0.045408 0.199178 0.866632 H\n0.554014 0.945840 0.031405 H\n0.451042 0.384809 0.673779 H\n0.597895 0.309758 0.430413 H\n0.069524 0.448265 0.200103 H\n0.668074 0.542504 0.482116 H\n0.866632 0.045408 0.199178 H\n0.673947 0.904731 0.436987 H\n0.690242 0.569587 0.402105 H\n0.054160 0.968595 0.445986 H\n0.922544 0.555243 0.190817 H\n0.891841 0.348975 0.114203 H\n0.351314 0.982131 0.760517 H\n0.569587 0.402105 0.690242 H\n0.878390 0.361822 0.750901 H\n0.968595 0.445986 0.054160 H\n0.457496 0.517884 0.331926 H\n0.122806 0.326899 0.040256 H\n0.885797 0.108159 0.651025 H\n0.040256 0.122806 0.326899 H\n0.448265 0.200103 0.069524 H\n0.445986 0.054160 0.968595 H\n0.555243 0.190817 0.922544 H\n0.190817 0.922544 0.555243 H\n0.638178 0.249099 0.121610 H\n0.064340 0.243080 0.283352 H\n0.542504 0.482116 0.668074 H\n0.243080 0.283352 0.064340 H\n0.760517 0.351314 0.982131 H\n0.283352 0.064340 0.243080 H\n0.384809 0.673779 0.451042 H\n0.800822 0.133368 0.954592 H\n0.249099 0.121610 0.638178 H\n0.944125 0.679592 0.625203 H\n0.551735 0.799897 0.930476 H\n0.809183 0.077456 0.444757 H\n0.436987 0.673947 0.904731 H\n0.959744 0.877194 0.673101 H\n0.801483 0.587532 0.980996 H\n0.563013 0.326053 0.095269 H\n0.348975 0.114203 0.891841 H\n0.517884 0.331926 0.457496 H\n0.361822 0.750901 0.878390 H\n0.476755 0.943586 0.115568 H\n0.115568 0.476755 0.943586 H\n0.412468 0.019004 0.198517 H\n0.198517 0.412468 0.019004 H\n0.056414 0.884432 0.523245 H\n0.877194 0.673101 0.959744 H\n0.199178 0.866632 0.045408 H\n0.019004 0.198517 0.412468 H\n0.756920 0.716648 0.935660 H\n0.133368 0.954592 0.800822 H\n0.114203 0.891841 0.348975 H\n0.326221 0.548958 0.615191 H\n0.651025 0.885797 0.108159 H\n0.095269 0.563013 0.326053 H\n0.444757 0.809183 0.077456 H\n0.980996 0.801483 0.587532 H\n0.374797 0.055875 0.320408 H\n0.077456 0.444757 0.809183 H\n0.320408 0.374797 0.055875 H\n0.326899 0.040256 0.122806 H\n0.750901 0.878390 0.361822 H\n0.108159 0.651025 0.885797 H\n0.331926 0.457496 0.517884 H\n0.679592 0.625203 0.944125 H\n0.982131 0.760517 0.351314 H\n0.799897 0.930476 0.551735 H\n0.442628 0.538581 0.279387 C\n0.461419 0.720613 0.557372 C\n0.909038 0.115522 0.516083 C\n0.325181 0.998522 0.154526 C\n0.201053 0.015944 0.464841 C\n0.845474 0.674819 0.001478 C\n0.154526 0.325181 0.998522 C\n0.483917 0.090962 0.884478 C\n0.557372 0.461419 0.720613 C\n0.115522 0.516083 0.909038 C\n0.998522 0.154526 0.325181 C\n0.798947 0.984056 0.535159 C\n0.090962 0.884478 0.483917 C\n0.535159 0.798947 0.984056 C\n0.720613 0.557372 0.461419 C\n0.279387 0.442628 0.538581 C\n0.464841 0.201053 0.015944 C\n0.015944 0.464841 0.201053 C\n0.884478 0.483917 0.090962 C\n0.674819 0.001478 0.845474 C\n0.516083 0.909038 0.115522 C\n0.538581 0.279387 0.442628 C\n0.984056 0.535159 0.798947 C\n0.001478 0.845474 0.674819 C\n0.173826 0.111373 0.263776 Br\n0.576964 0.401453 0.942447 Br\n0.314550 0.362545 0.723179 Br\n0.194290 0.783263 0.805520 Br\n0.263776 0.173826 0.111373 Br\n0.423036 0.598547 0.057553 Br\n0.805520 0.194290 0.783263 Br\n0.057553 0.423036 0.598547 Br\n0.598547 0.057553 0.423036 Br\n0.111373 0.263776 0.173826 Br\n0.805710 0.216737 0.194480 Br\n0.194480 0.805710 0.216737 Br\n0.888627 0.736224 0.826174 Br\n0.736224 0.826174 0.888627 Br\n0.783263 0.805520 0.194290 Br\n0.942447 0.576964 0.401453 Br\n0.637455 0.276821 0.685450 Br\n0.362545 0.723179 0.314550 Br\n0.685450 0.637455 0.276821 Br\n0.401453 0.942447 0.576964 Br\n0.216737 0.194480 0.805710 Br\n0.723179 0.314550 0.362545 Br\n0.826174 0.888627 0.736224 Br\n0.276821 0.685450 0.637455 Br\n0.711434 0.626347 0.906204 N\n0.512949 0.148975 0.004219 N\n0.906204 0.711434 0.626347 N\n0.851025 0.995781 0.487051 N\n0.487051 0.851025 0.995781 N\n0.995781 0.487051 0.851025 N\n0.373653 0.093796 0.288566 N\n0.626347 0.906204 0.711434 N\n0.288566 0.373653 0.093796 N\n0.093796 0.288566 0.373653 N\n0.004219 0.512949 0.148975 N\n0.148975 0.004219 0.512949 N\n",
"nsites": 160,
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"elements": [
"In",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-In-N",
"density": 2.2623481853560308,
"density_atomic": 0.07439653593804142,
"volume": 2150.637768044072,
"volume_molar": 8.094652101833518,
"formula_full": "In4 H96 C24 Br24 N12",
"formula_reduced": "InH24C6(Br2N)3",
"formula_anonymous": "AB3C6D6E24",
"energy": -771.38392381,
"energy_per_atom": -4.8211495238125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -754.23592381,
"band_gap": 2.6762,
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"total_magnetization": 0.0105167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.945000Z",
"spacegroup": 148
},
{
"id": "mp-867916",
"created_at": "2022-09-04T14:48:20.781383Z",
"structure_string": "Sc1 Ga1 Ir2\n1.0\n0.000000 3.134680 3.134680\n3.134680 0.000000 3.134680\n3.134680 3.134680 0.000000\nSc Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ir-Sc",
"density": 13.453592465448056,
"density_atomic": 0.06493074062776577,
"volume": 61.60410248407847,
"volume_molar": 9.274714413814657,
"formula_full": "Sc1 Ga1 Ir2",
"formula_reduced": "ScGaIr2",
"formula_anonymous": "ABC2",
"energy": -30.25421055,
"energy_per_atom": -7.5635526375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:38.920000Z",
"spacegroup": 225
},
{
"id": "mp-1221779",
"created_at": "2022-09-04T14:48:25.275493Z",
"structure_string": "Mn3 Co1 As3 Rh2\n1.0\n0.000000 0.000000 -3.653745\n-6.424784 0.060156 0.000000\n-3.264489 5.533949 0.000000\nMn Co As Rh\n3 1 3 2\ndirect\n0.500000 0.587051 0.412949 Mn\n0.500000 0.406486 0.997662 Mn\n0.500000 0.002338 0.593514 Mn\n0.000000 0.259926 0.740074 Co\n0.000000 0.328785 0.348131 As\n0.000000 0.651869 0.671215 As\n0.500000 0.019398 0.980602 As\n0.000000 0.741181 0.997135 Rh\n0.000000 0.002865 0.258819 Rh\n",
"nsites": 9,
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"elements": [
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"Co",
"As",
"Rh"
],
"chemical_system": "As-Co-Mn-Rh",
"density": 8.410365118827182,
"density_atomic": 0.0696652162448651,
"volume": 129.18929252104883,
"volume_molar": 8.644401158295235,
"formula_full": "Mn3 Co1 As3 Rh2",
"formula_reduced": "Mn3CoAs3Rh2",
"formula_anonymous": "AB2C3D3",
"energy": -66.14166653,
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"updated_at": "2021-11-28T01:39:38.909000Z",
"spacegroup": 38
},
{
"id": "mp-776978",
"created_at": "2022-09-04T14:48:23.501139Z",
"structure_string": "Li4 Mn3 V3 Sb2 O16\n1.0\n6.068222 0.000000 0.000000\n-2.903302 5.177966 0.000000\n-0.275672 -0.167387 9.785510\nLi Mn V Sb O\n4 3 3 2 16\ndirect\n0.319302 0.659001 0.902240 Li\n0.005416 0.005082 0.989032 Li\n0.013051 0.007445 0.487754 Li\n0.662213 0.329317 0.403040 Li\n0.667143 0.834013 0.210121 Mn\n0.829219 0.661544 0.711963 Mn\n0.828920 0.167753 0.711973 Mn\n0.174459 0.828241 0.213554 V\n0.174555 0.350271 0.217461 V\n0.341072 0.170778 0.717175 V\n0.337377 0.668815 0.488233 Sb\n0.661857 0.332359 0.988087 Sb\n0.179104 0.840345 0.592309 O\n0.034396 0.508640 0.344901 O\n0.307725 0.638326 0.106315 O\n0.027963 0.023756 0.300258 O\n0.998863 0.999638 0.799590 O\n0.180830 0.339736 0.593321 O\n0.466619 0.959722 0.348646 O\n0.466038 0.504249 0.349290 O\n0.338352 0.173453 0.098440 O\n0.679729 0.840105 0.590241 O\n0.501363 0.473416 0.852278 O\n0.499396 0.027946 0.853437 O\n0.663739 0.331914 0.615116 O\n0.846925 0.671121 0.089697 O\n0.949292 0.474404 0.842666 O\n0.845082 0.178912 0.090701 O\n",
"nsites": 28,
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],
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"volume": 307.470971551353,
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"formula_full": "Li4 Mn3 V3 Sb2 O16",
"formula_reduced": "Li4Mn3V3(SbO8)2",
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"updated_at": "2021-11-28T01:39:38.893000Z",
"spacegroup": 1
},
{
"id": "mp-1185304",
"created_at": "2022-09-04T14:48:22.731139Z",
"structure_string": "Li1 Al1 Zn2\n1.0\n0.000000 3.109327 3.109327\n3.109327 0.000000 3.109327\n3.109327 3.109327 0.000000\nLi Al Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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],
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"density": 4.550094212218796,
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"volume": 60.12141451124549,
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"formula_full": "Li1 Al1 Zn2",
"formula_reduced": "LiAlZn2",
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"energy": -8.7324886,
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"updated_at": "2021-11-28T01:39:38.891000Z",
"spacegroup": 225
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{
"id": "mp-10020",
"created_at": "2022-09-04T14:48:24.057345Z",
"structure_string": "Sc1 C1\n1.0\n0.000000 2.342873 2.342873\n2.342873 0.000000 2.342873\n2.342873 2.342873 0.000000\nSc C\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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"chemical_system": "C-Sc",
"density": 3.6778435467959465,
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"volume": 25.720312328199388,
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"formula_full": "Sc1 C1",
"formula_reduced": "ScC",
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"energy": -15.83727854,
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"updated_at": "2021-11-28T01:39:38.883000Z",
"spacegroup": 225
},
{
"id": "mp-1227895",
"created_at": "2022-09-04T14:48:22.193884Z",
"structure_string": "Ca15 Ni1 Ir4 O24\n1.0\n4.692879 4.620313 0.000000\n-4.692879 4.620313 0.000000\n0.000000 0.310554 13.131066\nCa Ni Ir O\n15 1 4 24\ndirect\n0.104483 0.895517 0.000000 Ca\n0.111366 0.888634 0.500000 Ca\n0.747564 0.602023 0.177330 Ca\n0.751741 0.613571 0.679987 Ca\n0.386429 0.248259 0.320013 Ca\n0.397977 0.252436 0.822670 Ca\n0.251226 0.386495 0.066952 Ca\n0.249993 0.387949 0.570362 Ca\n0.613505 0.748774 0.933048 Ca\n0.612051 0.750007 0.429638 Ca\n0.888494 0.114992 0.245249 Ca\n0.885008 0.111506 0.754751 Ca\n0.750091 0.249909 0.500000 Ca\n0.250654 0.750882 0.249788 Ca\n0.249118 0.749346 0.750212 Ca\n0.749868 0.250132 0.000000 Ni\n0.501990 0.001286 0.123338 Ir\n0.499678 0.000377 0.625740 Ir\n0.998714 0.498010 0.876662 Ir\n0.999623 0.500322 0.374260 Ir\n0.796822 0.960918 0.081738 O\n0.796269 0.944440 0.589270 O\n0.584875 0.296243 0.141225 O\n0.574568 0.297914 0.655521 O\n0.457671 0.081833 0.976373 O\n0.444134 0.073874 0.477052 O\n0.074758 0.444772 0.226551 O\n0.070154 0.443844 0.727675 O\n0.296477 0.573011 0.902236 O\n0.296348 0.571562 0.403184 O\n0.944187 0.797002 0.338516 O\n0.945025 0.795447 0.839000 O\n0.204553 0.054975 0.161000 O\n0.202998 0.055813 0.661484 O\n0.426989 0.703523 0.097764 O\n0.428438 0.703652 0.596816 O\n0.556156 0.929846 0.272325 O\n0.555228 0.925242 0.773449 O\n0.918167 0.542329 0.023627 O\n0.926126 0.555866 0.522948 O\n0.702086 0.425432 0.344479 O\n0.703757 0.415125 0.858775 O\n0.039082 0.203178 0.918262 O\n0.055560 0.203731 0.410730 O\n",
"nsites": 44,
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"elements": [
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"formula_full": "Ca15 Ni1 Ir4 O24",
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"spacegroup": 5
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{
"id": "mp-20091",
"created_at": "2022-09-04T14:48:22.584634Z",
"structure_string": "Np4 In2 Ni4\n1.0\n7.350172 0.000000 0.000000\n0.000000 7.350172 0.000000\n0.000000 0.000000 3.612011\nNp In Ni\n4 2 4\ndirect\n0.671092 0.171092 0.500000 Np\n0.171092 0.328908 0.500000 Np\n0.328908 0.828908 0.500000 Np\n0.828908 0.671092 0.500000 Np\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.626537 0.873463 0.000000 Ni\n0.873463 0.373463 0.000000 Ni\n0.126537 0.626537 0.000000 Ni\n0.373463 0.126537 0.000000 Ni\n",
"nsites": 10,
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"elements": [
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"In",
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],
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"density": 12.018926792402949,
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"volume": 195.1389969629701,
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"formula_full": "Np4 In2 Ni4",
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"formula_anonymous": "AB2C2",
"energy": -80.02709976,
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