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{
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"results": [
{
"id": "mp-1225051",
"created_at": "2022-09-04T14:48:19.847231Z",
"structure_string": "Fe4 Mo12 Pd4 N4\n1.0\n6.778476 0.000000 0.000000\n0.000000 6.778476 0.000000\n0.000000 0.000000 6.778476\nFe Mo Pd N\n4 12 4 4\ndirect\n0.182899 0.817101 0.317101 Fe\n0.317101 0.182899 0.817101 Fe\n0.817101 0.317101 0.182899 Fe\n0.682899 0.682899 0.682899 Fe\n0.803902 0.958330 0.370096 Mo\n0.696098 0.041670 0.870096 Mo\n0.196098 0.458330 0.129904 Mo\n0.303902 0.541670 0.629904 Mo\n0.958330 0.370096 0.803902 Mo\n0.041670 0.870096 0.696098 Mo\n0.458330 0.129904 0.196098 Mo\n0.541670 0.629904 0.303902 Mo\n0.370096 0.803902 0.958330 Mo\n0.870096 0.696098 0.041670 Mo\n0.129904 0.196098 0.458330 Mo\n0.629904 0.303902 0.541670 Mo\n0.562122 0.437878 0.937878 Pd\n0.437878 0.937878 0.562122 Pd\n0.937878 0.562122 0.437878 Pd\n0.062122 0.062122 0.062122 Pd\n0.874359 0.125641 0.625641 N\n0.625641 0.874359 0.125641 N\n0.125641 0.625641 0.874359 N\n0.374359 0.374359 0.374359 N\n",
"nsites": 24,
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],
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"volume": 311.45563171285625,
"volume_molar": 7.815123561123084,
"formula_full": "Fe4 Mo12 Pd4 N4",
"formula_reduced": "FeMo3PdN",
"formula_anonymous": "ABCD3",
"energy": -223.81775341,
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"spacegroup": 198
},
{
"id": "mp-2917",
"created_at": "2022-09-04T14:48:19.853817Z",
"structure_string": "Dy1 Cu2 Si2\n1.0\n-1.988858 1.988858 4.983084\n1.988858 -1.988858 4.983084\n1.988858 1.988858 -4.983084\nDy Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.618125 0.618125 0.000000 Si\n0.381875 0.381875 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"Si"
],
"chemical_system": "Cu-Dy-Si",
"density": 7.28218759514683,
"density_atomic": 0.06341678946829944,
"volume": 78.84347413234129,
"volume_molar": 9.496129984647562,
"formula_full": "Dy1 Cu2 Si2",
"formula_reduced": "Dy(CuSi)2",
"formula_anonymous": "AB2C2",
"energy": -26.49204789,
"energy_per_atom": -5.298409577999999,
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"total_magnetization": 7.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.372000Z",
"spacegroup": 139
},
{
"id": "mp-648519",
"created_at": "2022-09-04T14:48:19.856764Z",
"structure_string": "Th1 Mn4 Cu3 O12\n1.0\n-3.749207 3.749207 3.749207\n3.749207 -3.749207 3.749207\n3.749207 3.749207 -3.749207\nTh Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.528958 0.699786 0.829172 O\n0.129386 0.300214 0.829172 O\n0.699786 0.829172 0.528958 O\n0.300214 0.170828 0.471042 O\n0.870614 0.699786 0.170828 O\n0.471042 0.300214 0.170828 O\n0.699786 0.170828 0.870614 O\n0.829172 0.129386 0.300214 O\n0.829172 0.528958 0.699786 O\n0.170828 0.870614 0.699786 O\n0.170828 0.471042 0.300214 O\n0.300214 0.829172 0.129386 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Th",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-Th",
"density": 6.572885922623037,
"density_atomic": 0.09487499078196153,
"volume": 210.8037095462103,
"volume_molar": 6.3474480580871715,
"formula_full": "Th1 Mn4 Cu3 O12",
"formula_reduced": "ThMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -154.71530658999998,
"energy_per_atom": -7.7357653294999995,
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"energy_uncorrected": -139.79930659,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.252000Z",
"spacegroup": 204
},
{
"id": "mp-8096",
"created_at": "2022-09-04T14:48:19.858261Z",
"structure_string": "Zr1 Cu1 F6\n1.0\n4.987713 -2.822699 0.000000\n4.987713 2.822699 0.000000\n3.390261 0.000000 4.620718\nZr Cu F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cu\n0.696069 0.805150 0.249225 F\n0.194850 0.750775 0.303931 F\n0.249225 0.696069 0.805150 F\n0.303931 0.194850 0.750775 F\n0.750775 0.303931 0.194850 F\n0.805150 0.249225 0.696069 F\n",
"nsites": 8,
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"elements": [
"Zr",
"Cu",
"F"
],
"chemical_system": "Cu-F-Zr",
"density": 3.430116906215182,
"density_atomic": 0.06148716957983385,
"volume": 130.10844465060214,
"volume_molar": 9.794142096882439,
"formula_full": "Zr1 Cu1 F6",
"formula_reduced": "ZrCuF6",
"formula_anonymous": "ABC6",
"energy": -49.47221931,
"energy_per_atom": -6.18402741375,
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"energy_uncorrected": -46.70021931,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0000245,
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"updated_at": "2021-11-28T01:38:57.767000Z",
"spacegroup": 148
},
{
"id": "mp-1225461",
"created_at": "2022-09-04T14:48:19.859401Z",
"structure_string": "Er2 Mn2 Al2\n1.0\n-2.722716 2.747150 3.782454\n2.722716 -2.747150 3.782454\n2.722716 2.747150 -3.782454\nEr Mn Al\n2 2 2\ndirect\n0.130312 0.880312 0.250000 Er\n0.869688 0.119688 0.750000 Er\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Al"
],
"chemical_system": "Al-Er-Mn",
"density": 7.312593677790408,
"density_atomic": 0.053019165404179225,
"volume": 113.16662482821827,
"volume_molar": 11.358422400827354,
"formula_full": "Er2 Mn2 Al2",
"formula_reduced": "ErMnAl",
"formula_anonymous": "ABC",
"energy": -36.47190907,
"energy_per_atom": -6.078651511666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -36.47190907,
"band_gap": 0.0,
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"total_magnetization": 5.1580241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.502000Z",
"spacegroup": 74
},
{
"id": "mp-1113311",
"created_at": "2022-09-04T14:48:19.864215Z",
"structure_string": "Na3 Au1 Cl6\n1.0\n0.000000 5.177767 5.177767\n5.177767 0.000000 5.177767\n5.177767 5.177767 0.000000\nNa Au Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.758863 0.241137 0.241137 Cl\n0.241137 0.241137 0.758863 Cl\n0.241137 0.758863 0.758863 Cl\n0.241137 0.758863 0.241137 Cl\n0.758863 0.241137 0.758863 Cl\n0.758863 0.758863 0.241137 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Na",
"density": 2.8629461075010556,
"density_atomic": 0.03601989932150236,
"volume": 277.6243184563934,
"volume_molar": 16.71892724143467,
"formula_full": "Na3 Au1 Cl6",
"formula_reduced": "Na3AuCl6",
"formula_anonymous": "AB3C6",
"energy": -31.60861053,
"energy_per_atom": -3.160861053,
"energy_above_hull": null,
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"energy_uncorrected": -27.92461053,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.336000Z",
"spacegroup": 225
},
{
"id": "mp-2051",
"created_at": "2022-09-04T14:48:19.874634Z",
"structure_string": "La1 Cu2\n1.0\n2.164026 -3.748202 0.000000\n2.164026 3.748202 0.000000\n0.000000 0.000000 3.825442\nLa Cu\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 Cu\n",
"nsites": 3,
"nelements": 2,
"elements": [
"La",
"Cu"
],
"chemical_system": "Cu-La",
"density": 7.117533559830736,
"density_atomic": 0.048341951120215956,
"volume": 62.05790065319561,
"volume_molar": 12.457380433454663,
"formula_full": "La1 Cu2",
"formula_reduced": "LaCu2",
"formula_anonymous": "AB2",
"energy": -13.78139885,
"energy_per_atom": -4.593799616666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -13.78139885,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:56.010000Z",
"spacegroup": 191
},
{
"id": "mp-1643277",
"created_at": "2022-09-04T14:48:19.882738Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.132431 0.185366 0.754512\n-2.279042 5.454019 0.840717\n-3.168049 -5.293533 13.649121\nLi Mn Co O\n14 8 2 24\ndirect\n0.166665 0.333327 0.166654 Li\n0.666676 0.833327 0.666664 Li\n0.601497 0.159408 0.092324 Li\n0.106266 0.657893 0.592051 Li\n0.731868 0.507198 0.240988 Li\n0.227097 0.008682 0.741286 Li\n0.758723 0.011615 0.246321 Li\n0.255759 0.503508 0.744619 Li\n0.574607 0.655010 0.087005 Li\n0.077557 0.163103 0.588685 Li\n0.920943 0.834424 0.417957 Li\n0.418246 0.331435 0.916455 Li\n0.915076 0.335236 0.416896 Li\n0.412313 0.832279 0.915358 Li\n0.007999 0.999064 0.001403 Mn\n0.511173 0.502417 0.503861 Mn\n0.325425 0.667801 0.331875 Mn\n0.822154 0.164204 0.829498 Mn\n0.993862 0.493660 0.002845 Mn\n0.499384 0.999712 0.504090 Mn\n0.339661 0.172993 0.330486 Mn\n0.833901 0.666751 0.829217 Mn\n0.666672 0.333371 0.666681 Co\n0.166671 0.833314 0.166673 Co\n0.245587 0.331625 0.032356 O\n0.750217 0.837762 0.533823 O\n0.087686 0.335109 0.300919 O\n0.583083 0.828904 0.799532 O\n0.463915 0.174014 0.216950 O\n0.944765 0.650968 0.712460 O\n0.869579 0.492648 0.116364 O\n0.388467 0.015692 0.620924 O\n0.588802 0.001092 0.377177 O\n0.086332 0.499184 0.876036 O\n0.246997 0.167550 0.457310 O\n0.744504 0.665638 0.956185 O\n0.278472 0.802416 0.044267 O\n0.780665 0.308446 0.546366 O\n0.054830 0.864326 0.289043 O\n0.552636 0.358215 0.787023 O\n0.422362 0.683932 0.211453 O\n0.927680 0.179224 0.711866 O\n0.910987 0.982698 0.121853 O\n0.405538 0.487409 0.621507 O\n0.616455 0.482895 0.378871 O\n0.113000 0.977228 0.876190 O\n0.220342 0.689462 0.457163 O\n0.716904 0.183829 0.954472 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.988949087841715,
"density_atomic": 0.11102772482175216,
"volume": 432.3244493847001,
"volume_molar": 5.423997267050332,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.01900126,
"energy_per_atom": -6.91706252625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:55.770000Z",
"spacegroup": 2
},
{
"id": "mp-1019587",
"created_at": "2022-09-04T14:48:19.885378Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n4.359368 4.875792 0.000000\n-4.359368 4.875792 0.000000\n0.000000 1.470326 5.117693\nCa Al Si O\n2 4 2 12\ndirect\n0.696529 0.323385 0.240861 Ca\n0.323385 0.696529 0.740861 Ca\n0.612923 0.809425 0.208479 Al\n0.809425 0.612923 0.708479 Al\n0.089482 0.908824 0.261270 Al\n0.908824 0.089482 0.761270 Al\n0.189364 0.381171 0.283682 Si\n0.381171 0.189364 0.783682 Si\n0.828096 0.974976 0.122904 O\n0.357902 0.910582 0.320064 O\n0.610232 0.660628 0.972379 O\n0.020929 0.200168 0.374956 O\n0.110382 0.624244 0.202455 O\n0.333981 0.356778 0.512950 O\n0.200168 0.020929 0.874956 O\n0.624244 0.110382 0.702455 O\n0.356778 0.333981 0.012950 O\n0.974976 0.828096 0.622904 O\n0.910582 0.357902 0.820064 O\n0.660628 0.610232 0.472379 O\n",
"nsites": 20,
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.329718982567048,
"density_atomic": 0.09192995927616701,
"volume": 217.55693309857728,
"volume_molar": 6.550792372167677,
"formula_full": "Ca2 Al4 Si2 O12",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -157.10228977,
"energy_per_atom": -7.8551144885,
"energy_above_hull": null,
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"energy_uncorrected": -148.85828977,
"band_gap": 4.596000000000001,
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"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:33.730000Z",
"spacegroup": 9
},
{
"id": "mp-1097097",
"created_at": "2022-09-04T14:48:20.149289Z",
"structure_string": "Hf2 Al1 Re1\n1.0\n-5.149440 5.531119 7.456235\n5.149440 -5.531119 7.456235\n5.149440 5.531119 -7.456235\nHf Al Re\n2 1 1\ndirect\n0.000000 0.273791 0.273791 Hf\n0.000000 0.726209 0.726209 Hf\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Al-Hf-Re",
"density": 1.1145505332197436,
"density_atomic": 0.004708769244955227,
"volume": 849.4788748217867,
"volume_molar": 127.89203392058049,
"formula_full": "Hf2 Al1 Re1",
"formula_reduced": "Hf2AlRe",
"formula_anonymous": "ABC2",
"energy": -21.14303148,
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"energy_above_hull": null,
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"band_gap": 0.1311,
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"updated_at": "2021-11-28T01:38:56.070000Z",
"spacegroup": 71
},
{
"id": "mp-754167",
"created_at": "2022-09-04T14:48:19.890395Z",
"structure_string": "Mn5 O1 F11\n1.0\n-5.262974 -0.033281 -0.042921\n2.539357 -5.114164 0.015693\n0.167615 -2.862743 8.777978\nMn O F\n5 1 11\ndirect\n0.760667 0.559282 0.415702 Mn\n0.535784 0.089707 0.172158 Mn\n0.328995 0.596001 0.891433 Mn\n0.029929 0.062660 0.635709 Mn\n0.019162 0.011538 0.001517 Mn\n0.402877 0.259802 0.990000 O\n0.027287 0.270811 0.796893 F\n0.952594 0.331975 0.468073 F\n0.432609 0.295822 0.590830 F\n0.539456 0.340794 0.288589 F\n0.628241 0.823592 0.711409 F\n0.606702 0.820194 0.029618 F\n0.614707 0.829766 0.338017 F\n0.953889 0.303200 0.077516 F\n0.088876 0.810256 0.201361 F\n0.012955 0.797803 0.524496 F\n0.101589 0.820879 0.853688 F\n",
"nsites": 17,
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"elements": [
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"density": 3.500268813747479,
"density_atomic": 0.07171601617713796,
"volume": 237.04607291640602,
"volume_molar": 8.397204810046004,
"formula_full": "Mn5 O1 F11",
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"energy": -117.94402369,
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"spacegroup": 1
},
{
"id": "mp-1209278",
"created_at": "2022-09-04T14:48:19.894593Z",
"structure_string": "Tb6 Cu40 Sb22\n1.0\n0.000000 8.459404 8.459404\n8.459404 0.000000 8.459404\n8.459404 8.459404 0.000000\nTb Cu Sb\n6 40 22\ndirect\n0.489524 0.010476 0.010476 Tb\n0.010476 0.489524 0.489524 Tb\n0.010476 0.489524 0.010476 Tb\n0.489524 0.010476 0.489524 Tb\n0.010476 0.010476 0.489524 Tb\n0.489524 0.489524 0.010476 Tb\n0.996920 0.996920 0.231973 Cu\n0.996920 0.996920 0.774187 Cu\n0.231973 0.774187 0.996920 Cu\n0.231973 0.996920 0.996920 Cu\n0.774187 0.231973 0.996920 Cu\n0.774187 0.996920 0.996920 Cu\n0.996920 0.231973 0.774187 Cu\n0.996920 0.774187 0.231973 Cu\n0.996920 0.231973 0.996920 Cu\n0.774187 0.996920 0.231973 Cu\n0.231973 0.996920 0.774187 Cu\n0.996920 0.774187 0.996920 Cu\n0.251571 0.251571 0.865448 Cu\n0.251571 0.251571 0.631411 Cu\n0.865448 0.631411 0.251571 Cu\n0.865448 0.251571 0.251571 Cu\n0.631411 0.865448 0.251571 Cu\n0.631411 0.251571 0.251571 Cu\n0.251571 0.865448 0.631411 Cu\n0.251571 0.631411 0.865448 Cu\n0.251571 0.865448 0.251571 Cu\n0.631411 0.251571 0.865448 Cu\n0.865448 0.251571 0.631411 Cu\n0.251571 0.631411 0.251571 Cu\n0.698599 0.698599 0.698599 Cu\n0.698599 0.698599 0.904204 Cu\n0.698599 0.904204 0.698599 Cu\n0.904204 0.698599 0.698599 Cu\n0.504789 0.504789 0.723980 Cu\n0.504789 0.504789 0.266441 Cu\n0.723980 0.266441 0.504789 Cu\n0.723980 0.504789 0.504789 Cu\n0.266441 0.723980 0.504789 Cu\n0.266441 0.504789 0.504789 Cu\n0.504789 0.723980 0.266441 Cu\n0.504789 0.266441 0.723980 Cu\n0.504789 0.723980 0.504789 Cu\n0.266441 0.504789 0.723980 Cu\n0.723980 0.504789 0.266441 Cu\n0.504789 0.266441 0.504789 Cu\n0.751276 0.751276 0.436033 Sb\n0.751276 0.751276 0.061415 Sb\n0.436033 0.061415 0.751276 Sb\n0.436033 0.751276 0.751276 Sb\n0.061415 0.436033 0.751276 Sb\n0.061415 0.751276 0.751276 Sb\n0.751276 0.436033 0.061415 Sb\n0.751276 0.061415 0.436033 Sb\n0.751276 0.436033 0.751276 Sb\n0.061415 0.751276 0.436033 Sb\n0.436033 0.751276 0.061415 Sb\n0.751276 0.061415 0.751276 Sb\n0.353368 0.353368 0.353368 Sb\n0.353368 0.353368 0.939896 Sb\n0.353368 0.939896 0.353368 Sb\n0.939896 0.353368 0.353368 Sb\n0.500000 0.500000 0.500000 Sb\n0.147919 0.147919 0.147919 Sb\n0.147919 0.147919 0.556244 Sb\n0.147919 0.556244 0.147919 Sb\n0.556244 0.147919 0.147919 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Tb",
"density": 8.467872562024887,
"density_atomic": 0.056164205305305845,
"volume": 1210.7355499887403,
"volume_molar": 10.722382213482664,
"formula_full": "Tb6 Cu40 Sb22",
"formula_reduced": "Tb3Cu20Sb11",
"formula_anonymous": "A3B11C20",
"energy": -298.78017371,
"energy_per_atom": -4.393826083970588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.55617371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1021111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.172000Z",
"spacegroup": 216
}
]
}