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{
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"results": [
{
"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,
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"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,
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"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,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -139.79930659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.4664844,
"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,
"nelements": 3,
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -46.70021931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000245,
"is_theoretical": false,
"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,
"formation_energy": null,
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"energy_uncorrected": -36.47190907,
"band_gap": 0.0,
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"is_magnetic": true,
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.92461053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0117088,
"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,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.78139885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044298,
"is_theoretical": false,
"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,
"nelements": 4,
"elements": [
"Li",
"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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"decomposes_to": null,
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"energy_uncorrected": -298.91100126,
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"is_magnetic": true,
"total_magnetization": 27.9999926,
"is_theoretical": true,
"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,
"is_stable": null,
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"energy_uncorrected": -148.85828977,
"band_gap": 4.596000000000001,
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"is_magnetic": false,
"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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"Al",
"Re"
],
"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,
"energy_per_atom": -5.28575787,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -21.14303148,
"band_gap": 0.1311,
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"is_magnetic": true,
"total_magnetization": 2.000002,
"is_theoretical": true,
"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,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.500268813747479,
"density_atomic": 0.07171601617713796,
"volume": 237.04607291640602,
"volume_molar": 8.397204810046004,
"formula_full": "Mn5 O1 F11",
"formula_reduced": "Mn5OF11",
"formula_anonymous": "AB5C11",
"energy": -117.94402369,
"energy_per_atom": -6.937883746470588,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:40:06.353000Z",
"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
},
{
"id": "mp-1205248",
"created_at": "2022-09-04T14:48:19.897369Z",
"structure_string": "K12 H12 Pt4 S8 Br8 O28\n1.0\n7.139833 0.000000 0.000000\n0.000000 8.866062 0.000000\n0.000000 3.672194 21.683405\nK H Pt S Br O\n12 12 4 8 8 28\ndirect\n0.594534 0.645359 0.238467 K\n0.094534 0.354641 0.261533 K\n0.405466 0.354641 0.761533 K\n0.905466 0.645359 0.738467 K\n0.631390 0.728787 0.010059 K\n0.131390 0.271213 0.489941 K\n0.368610 0.271213 0.989941 K\n0.868610 0.728787 0.510059 K\n0.103490 0.886167 0.129958 K\n0.603490 0.113833 0.370042 K\n0.896510 0.113833 0.870042 K\n0.396510 0.886167 0.629958 K\n0.533564 0.965238 0.781302 H\n0.033564 0.034762 0.718698 H\n0.466436 0.034762 0.218698 H\n0.966436 0.965238 0.281302 H\n0.249803 0.556804 0.064314 H\n0.749803 0.443196 0.435686 H\n0.750197 0.443196 0.935686 H\n0.250197 0.556804 0.564314 H\n0.393415 0.465100 0.109707 H\n0.893415 0.534900 0.390293 H\n0.606585 0.534900 0.890293 H\n0.106585 0.465100 0.609707 H\n0.273246 0.782667 0.872268 Pt\n0.773246 0.217333 0.627732 Pt\n0.726754 0.217333 0.127732 Pt\n0.226754 0.782667 0.372268 Pt\n0.426701 0.725339 0.788994 S\n0.926701 0.274661 0.711006 S\n0.573299 0.274661 0.211006 S\n0.073299 0.725339 0.288994 S\n0.416920 0.011439 0.875380 S\n0.916920 0.988561 0.624620 S\n0.583080 0.988561 0.124620 S\n0.083080 0.011439 0.375380 S\n0.113426 0.524662 0.878626 Br\n0.613426 0.475338 0.621374 Br\n0.886574 0.475338 0.121374 Br\n0.386574 0.524662 0.378626 Br\n0.099748 0.818445 0.968506 Br\n0.599748 0.181555 0.531494 Br\n0.900252 0.181555 0.031494 Br\n0.400252 0.818445 0.468506 Br\n0.281442 0.135802 0.880790 O\n0.781442 0.864198 0.619210 O\n0.718558 0.864198 0.119210 O\n0.218558 0.135802 0.380790 O\n0.529837 0.868110 0.752384 O\n0.029837 0.131890 0.747616 O\n0.470163 0.131890 0.247616 O\n0.970163 0.868110 0.252384 O\n0.303710 0.671461 0.742817 O\n0.803710 0.328539 0.757183 O\n0.696290 0.328539 0.257183 O\n0.196290 0.671461 0.242817 O\n0.575009 0.609549 0.809763 O\n0.075009 0.390451 0.690237 O\n0.424991 0.390451 0.190237 O\n0.924991 0.609549 0.309763 O\n0.528095 0.065741 0.814949 O\n0.028095 0.934259 0.685051 O\n0.471905 0.934259 0.185051 O\n0.971905 0.065741 0.314949 O\n0.556085 0.994146 0.926135 O\n0.056085 0.005854 0.573865 O\n0.443915 0.005854 0.073865 O\n0.943915 0.994146 0.426135 O\n0.376637 0.515914 0.066291 O\n0.876637 0.484086 0.433709 O\n0.623363 0.484086 0.933709 O\n0.123363 0.515914 0.566291 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"K",
"H",
"Pt",
"S",
"Br",
"O"
],
"chemical_system": "Br-H-K-O-Pt-S",
"density": 3.151869436400998,
"density_atomic": 0.05245491614300176,
"volume": 1372.6072843909376,
"volume_molar": 11.480603159449412,
"formula_full": "K12 H12 Pt4 S8 Br8 O28",
"formula_reduced": "K3H3PtS2Br2O7",
"formula_anonymous": "AB2C2D3E3F7",
"energy": -379.97688022,
"energy_per_atom": -5.2774566697222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.74088022,
"band_gap": 2.8523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.532000Z",
"spacegroup": 14
}
]
}