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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=114",
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"results": [
{
"id": "mp-862621",
"created_at": "2022-09-04T14:46:53.386419Z",
"structure_string": "Ga2 Pt6\n1.0\n-2.773160 2.773160 4.002428\n2.773160 -2.773160 4.002428\n2.773160 2.773160 -4.002428\nGa Pt\n2 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.750000 0.000000 Pt\n0.250000 0.250000 0.000000 Pt\n0.206593 0.706593 0.913185 Pt\n0.793407 0.293407 0.086815 Pt\n0.706593 0.793407 0.500000 Pt\n0.293407 0.206593 0.500000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt",
"density": 17.66731053473576,
"density_atomic": 0.06497654470938737,
"volume": 123.12135149353693,
"volume_molar": 9.268176365693945,
"formula_full": "Ga2 Pt6",
"formula_reduced": "GaPt3",
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"updated_at": "2021-11-28T01:37:40.782000Z",
"spacegroup": 140
},
{
"id": "mp-759482",
"created_at": "2022-09-04T14:46:53.412709Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n-2.083490 4.230541 -2.077219\n4.165444 4.210204 4.113326\n2.071853 0.019354 -6.179015\nLi V O F\n8 4 8 4\ndirect\n0.583451 0.914850 0.749504 Li\n0.083106 0.419105 0.251546 Li\n0.832162 0.166912 0.499852 Li\n0.335240 0.666137 0.999624 Li\n0.750645 0.749857 0.251565 Li\n0.249464 0.249714 0.749890 Li\n0.417351 0.082815 0.249185 Li\n0.916320 0.583927 0.748065 Li\n0.641347 0.324291 0.992993 V\n0.024452 0.007984 0.007623 V\n0.145328 0.828213 0.494147 V\n0.524353 0.507266 0.506606 V\n0.830363 0.665881 0.499512 O\n0.333645 0.168206 0.999648 O\n0.084931 0.913984 0.249210 O\n0.581577 0.417225 0.750314 O\n0.916969 0.077968 0.757403 O\n0.414261 0.580545 0.261929 O\n0.248523 0.754657 0.742924 O\n0.753651 0.252292 0.238511 O\n0.481630 0.995892 0.494110 F\n0.977344 0.492505 0.992353 F\n0.187808 0.338611 0.505284 F\n0.686072 0.841162 0.008205 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.540910325851611,
"density_atomic": 0.11046657369035004,
"volume": 217.26029149120384,
"volume_molar": 5.451550237161083,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -162.63138665,
"energy_per_atom": -6.776307777083333,
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"energy_uncorrected": -148.48738665,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.666000Z",
"spacegroup": 12
},
{
"id": "mp-570588",
"created_at": "2022-09-04T14:46:53.417773Z",
"structure_string": "Ga2 H26 C8 N4\n1.0\n6.433141 0.000000 0.000000\n1.656468 6.972119 0.000000\n2.504846 0.710069 8.453850\nGa H C N\n2 26 8 4\ndirect\n0.451919 0.910992 0.874899 Ga\n0.548081 0.089008 0.125101 Ga\n0.284969 0.624307 0.186458 H\n0.288532 0.362465 0.775245 H\n0.033978 0.157246 0.432425 H\n0.711468 0.637535 0.224755 H\n0.951743 0.787841 0.772232 H\n0.407061 0.761260 0.606969 H\n0.978035 0.600914 0.651619 H\n0.341022 0.407967 0.454287 H\n0.311927 0.761787 0.329995 H\n0.715031 0.375693 0.813542 H\n0.794372 0.077285 0.124011 H\n0.848597 0.128092 0.805464 H\n0.641017 0.837826 0.470765 H\n0.688073 0.238213 0.670005 H\n0.847759 0.711715 0.028171 H\n0.679968 0.535300 0.062537 H\n0.048257 0.212159 0.227768 H\n0.966022 0.842754 0.567575 H\n0.592939 0.238740 0.393031 H\n0.152241 0.288285 0.971829 H\n0.021965 0.399086 0.348381 H\n0.320032 0.464700 0.937463 H\n0.658978 0.592033 0.545713 H\n0.205628 0.922715 0.875989 H\n0.358983 0.162174 0.529235 H\n0.151403 0.871908 0.194536 H\n0.102953 0.247684 0.325113 C\n0.698375 0.232144 0.793045 C\n0.411753 0.258431 0.421362 C\n0.897047 0.752316 0.674887 C\n0.694911 0.669445 0.102390 C\n0.305089 0.330555 0.897610 C\n0.588247 0.741569 0.578638 C\n0.301625 0.767856 0.206955 C\n0.658895 0.779303 0.711020 N\n0.341105 0.220697 0.288980 N\n0.500511 0.823830 0.094567 N\n0.499489 0.176170 0.905433 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ga",
"H",
"C",
"N"
],
"chemical_system": "C-Ga-H-N",
"density": 1.3915939764994196,
"density_atomic": 0.10549153027935647,
"volume": 379.17736043902624,
"volume_molar": 5.708648593922678,
"formula_full": "Ga2 H26 C8 N4",
"formula_reduced": "GaH13(C2N)2",
"formula_anonymous": "AB2C4D13",
"energy": -207.7371037,
"energy_per_atom": -5.1934275925,
"energy_above_hull": null,
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"energy_uncorrected": -206.2931037,
"band_gap": 3.4496,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:37:43.662000Z",
"spacegroup": 2
},
{
"id": "mp-1180288",
"created_at": "2022-09-04T14:46:53.431955Z",
"structure_string": "Na4 Hg6 S8 O4\n1.0\n-3.765187 4.606174 6.964622\n3.765187 -4.606174 6.964622\n3.765187 4.606174 -6.964622\nNa Hg S O\n4 6 8 4\ndirect\n0.739677 0.515721 0.255398 Na\n0.260323 0.484279 0.744602 Na\n0.239677 0.984279 0.223957 Na\n0.760322 0.015721 0.776043 Na\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.426567 0.250000 0.176567 Hg\n0.073433 0.250000 0.823433 Hg\n0.573433 0.750000 0.823433 Hg\n0.926567 0.750000 0.176567 Hg\n0.165027 0.355866 0.312142 S\n0.043724 0.852885 0.687858 S\n0.456276 0.144134 0.809162 S\n0.334973 0.647115 0.190838 S\n0.834973 0.644134 0.687858 S\n0.956276 0.147115 0.312142 S\n0.543724 0.855866 0.190838 S\n0.665027 0.352885 0.809162 S\n0.953149 0.263275 0.216425 O\n0.046851 0.736725 0.783575 O\n0.453149 0.236725 0.689874 O\n0.546851 0.763275 0.310126 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Hg",
"S",
"O"
],
"chemical_system": "Hg-Na-O-S",
"density": 5.554059193058728,
"density_atomic": 0.045534256432616424,
"volume": 483.15272332505435,
"volume_molar": 13.225516856549147,
"formula_full": "Na4 Hg6 S8 O4",
"formula_reduced": "Na2Hg3(S2O)2",
"formula_anonymous": "A2B2C3D4",
"energy": -68.67880164,
"energy_per_atom": -3.121763710909091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -65.93080164,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.529000Z",
"spacegroup": 72
},
{
"id": "mp-1093917",
"created_at": "2022-09-04T14:46:53.443445Z",
"structure_string": "Ti2 Be1 Re1\n1.0\n-4.770232 6.578316 8.922851\n4.770232 -6.578316 8.922851\n4.770232 6.578316 -8.922851\nTi Be Re\n2 1 1\ndirect\n0.000000 0.272946 0.272946 Ti\n0.000000 0.727054 0.727054 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Be",
"Re"
],
"chemical_system": "Be-Re-Ti",
"density": 0.43137437524796335,
"density_atomic": 0.0035714298651637203,
"volume": 1119.9995942848043,
"volume_molar": 168.6198801981496,
"formula_full": "Ti2 Be1 Re1",
"formula_reduced": "Ti2BeRe",
"formula_anonymous": "ABC2",
"energy": -17.9497747,
"energy_per_atom": -4.487443675,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -17.9497747,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.1083265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.011000Z",
"spacegroup": 71
},
{
"id": "mp-23515",
"created_at": "2022-09-04T14:46:53.532003Z",
"structure_string": "K24 Co12 Cl48\n1.0\n7.363199 0.000000 0.000000\n0.000000 12.540302 0.000000\n0.000000 0.000000 27.232242\nK Co Cl\n24 12 48\ndirect\n0.212962 0.921384 0.044633 K\n0.712962 0.078616 0.955367 K\n0.212962 0.578616 0.544633 K\n0.712962 0.421384 0.455367 K\n0.230800 0.915767 0.381625 K\n0.730800 0.084233 0.618375 K\n0.230800 0.584233 0.881625 K\n0.730800 0.415767 0.118375 K\n0.277597 0.920125 0.711285 K\n0.777597 0.079875 0.288715 K\n0.277597 0.579875 0.211285 K\n0.777597 0.420125 0.788715 K\n0.202619 0.314251 0.999695 K\n0.702619 0.685749 0.000305 K\n0.202619 0.185749 0.499695 K\n0.702619 0.814251 0.500305 K\n0.279728 0.313655 0.332768 K\n0.779728 0.686345 0.667232 K\n0.279728 0.186345 0.832768 K\n0.779728 0.813655 0.167232 K\n0.267461 0.317026 0.667515 K\n0.767461 0.682974 0.332485 K\n0.267461 0.182974 0.167515 K\n0.767461 0.817026 0.832485 K\n0.248626 0.582211 0.072987 Co\n0.748626 0.417789 0.927013 Co\n0.248626 0.917789 0.572987 Co\n0.748626 0.082211 0.427013 Co\n0.219477 0.583379 0.405452 Co\n0.719477 0.416621 0.594548 Co\n0.219477 0.916621 0.905452 Co\n0.719477 0.083379 0.094548 Co\n0.262995 0.584739 0.741678 Co\n0.762995 0.415261 0.258322 Co\n0.262995 0.915261 0.241678 Co\n0.762995 0.084739 0.758322 Co\n0.324453 0.556666 0.993975 Cl\n0.824453 0.443334 0.006025 Cl\n0.324453 0.943334 0.493975 Cl\n0.824453 0.056666 0.506025 Cl\n0.183057 0.561153 0.324601 Cl\n0.683057 0.438847 0.675399 Cl\n0.183057 0.938847 0.824601 Cl\n0.683057 0.061153 0.175399 Cl\n0.189308 0.566051 0.662116 Cl\n0.689308 0.433949 0.337884 Cl\n0.189308 0.933949 0.162116 Cl\n0.689308 0.066051 0.837884 Cl\n0.171183 0.429571 0.112494 Cl\n0.671183 0.570429 0.887506 Cl\n0.171183 0.070429 0.612494 Cl\n0.671183 0.929571 0.387506 Cl\n0.170104 0.427055 0.445602 Cl\n0.670104 0.572945 0.554398 Cl\n0.170104 0.072945 0.945602 Cl\n0.670104 0.927055 0.054398 Cl\n0.339892 0.430242 0.780023 Cl\n0.839892 0.569758 0.219977 Cl\n0.339892 0.069758 0.280023 Cl\n0.839892 0.930242 0.719977 Cl\n0.025784 0.703881 0.081088 Cl\n0.525784 0.296119 0.918912 Cl\n0.025784 0.796119 0.581088 Cl\n0.525784 0.203881 0.418912 Cl\n0.012486 0.703314 0.432094 Cl\n0.512486 0.296686 0.567906 Cl\n0.012486 0.796686 0.932094 Cl\n0.512486 0.203314 0.067906 Cl\n0.001967 0.636919 0.779508 Cl\n0.501967 0.363081 0.220492 Cl\n0.001967 0.863081 0.279508 Cl\n0.501967 0.136919 0.720492 Cl\n0.506507 0.639343 0.111053 Cl\n0.006507 0.360657 0.888947 Cl\n0.506507 0.860657 0.611053 Cl\n0.006507 0.139343 0.388947 Cl\n0.495686 0.643572 0.427685 Cl\n0.995686 0.356428 0.572315 Cl\n0.495686 0.856428 0.927685 Cl\n0.995686 0.143572 0.072315 Cl\n0.479806 0.709240 0.753059 Cl\n0.979806 0.290760 0.246941 Cl\n0.479806 0.790760 0.253059 Cl\n0.979806 0.209240 0.746941 Cl\n",
"nsites": 84,
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"elements": [
"K",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-K",
"density": 2.210477015791259,
"density_atomic": 0.033405759858639986,
"volume": 2514.536425917414,
"volume_molar": 18.027252741692834,
"formula_full": "K24 Co12 Cl48",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -348.17929565000003,
"energy_per_atom": -4.1449916148809525,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -318.70729565,
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"updated_at": "2021-11-28T01:37:36.215000Z",
"spacegroup": 33
},
{
"id": "mp-23154",
"created_at": "2022-09-04T14:46:53.538476Z",
"structure_string": "Br4\n1.0\n2.129324 -4.226095 0.000000\n2.129324 4.226095 0.000000\n0.000000 0.000000 8.743796\nBr\n4\ndirect\n0.642473 0.642473 0.117751 Br\n0.357527 0.357527 0.882249 Br\n0.857527 0.857527 0.617751 Br\n0.142473 0.142473 0.382249 Br\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Br"
],
"chemical_system": "Br",
"density": 3.3726136434377976,
"density_atomic": 0.025418444754827914,
"volume": 157.36604023502463,
"volume_molar": 23.692011128478548,
"formula_full": "Br4",
"formula_reduced": "Br",
"formula_anonymous": "A",
"energy": -6.54773157,
"energy_per_atom": -1.6369328925,
"energy_above_hull": null,
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"energy_uncorrected": -6.54773157,
"band_gap": 1.4095,
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"updated_at": "2021-11-28T01:37:36.357000Z",
"spacegroup": 64
},
{
"id": "mp-5910",
"created_at": "2022-09-04T14:47:18.015207Z",
"structure_string": "Ca2 Cu2 Sb2\n1.0\n2.234326 -3.869967 0.000000\n2.234326 3.869967 0.000000\n0.000000 0.000000 8.194540\nCa Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"Sb"
],
"chemical_system": "Ca-Cu-Sb",
"density": 5.281944082758291,
"density_atomic": 0.04233922207940035,
"volume": 141.7125706454401,
"volume_molar": 14.223550798138072,
"formula_full": "Ca2 Cu2 Sb2",
"formula_reduced": "CaCuSb",
"formula_anonymous": "ABC",
"energy": -24.85853736,
"energy_per_atom": -4.14308956,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:05.744000Z",
"spacegroup": 194
},
{
"id": "mp-626412",
"created_at": "2022-09-04T14:46:53.375266Z",
"structure_string": "In4 H12 O12\n1.0\n4.043585 -5.725694 0.000000\n4.043585 5.725694 0.000000\n-4.063966 0.000000 5.711245\nIn H O\n4 12 12\ndirect\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.445609 0.826104 0.271506 H\n0.554391 0.173896 0.728494 H\n0.316849 0.046433 0.363020 H\n0.683151 0.953567 0.636980 H\n0.826104 0.271506 0.445609 H\n0.173896 0.728494 0.554391 H\n0.046433 0.363020 0.316849 H\n0.953567 0.636980 0.683151 H\n0.271506 0.445609 0.826104 H\n0.728494 0.554391 0.173896 H\n0.363020 0.316849 0.046433 H\n0.636980 0.683151 0.953567 H\n0.322191 0.831254 0.155672 O\n0.677809 0.168746 0.844328 O\n0.322018 0.169255 0.492213 O\n0.677982 0.830745 0.507787 O\n0.831254 0.155672 0.322191 O\n0.168746 0.844328 0.677809 O\n0.169255 0.492213 0.322018 O\n0.830745 0.507787 0.677982 O\n0.155672 0.322191 0.831254 O\n0.844328 0.677809 0.168746 O\n0.492213 0.322018 0.169255 O\n0.507787 0.677982 0.830745 O\n",
"nsites": 28,
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"elements": [
"In",
"H",
"O"
],
"chemical_system": "H-In-O",
"density": 4.1652678359326,
"density_atomic": 0.10587722103403387,
"volume": 264.4572621621746,
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"formula_full": "In4 H12 O12",
"formula_reduced": "In(HO)3",
"formula_anonymous": "AB3C3",
"energy": -154.49398431,
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"updated_at": "2021-11-28T01:37:43.509000Z",
"spacegroup": 148
},
{
"id": "mp-755542",
"created_at": "2022-09-04T14:46:53.382985Z",
"structure_string": "K4 Ti2 P2 C2 O14\n1.0\n6.836816 0.000000 0.000000\n0.000000 5.731550 0.000000\n0.000000 0.153887 9.688617\nK Ti P C O\n4 2 2 2 14\ndirect\n0.017135 0.247437 0.763910 K\n0.482865 0.247437 0.763910 K\n0.517135 0.752563 0.236090 K\n0.982865 0.752563 0.236090 K\n0.750000 0.773343 0.636346 Ti\n0.250000 0.226657 0.363654 Ti\n0.250000 0.723386 0.564374 P\n0.750000 0.276614 0.435626 P\n0.750000 0.728368 0.898234 C\n0.250000 0.271632 0.101766 C\n0.250000 0.290566 0.972554 O\n0.750000 0.930097 0.830327 O\n0.750000 0.550421 0.813470 O\n0.063361 0.758533 0.651456 O\n0.436639 0.758533 0.651456 O\n0.750000 0.105392 0.563014 O\n0.250000 0.467051 0.508028 O\n0.750000 0.532949 0.491972 O\n0.250000 0.894608 0.436986 O\n0.563361 0.241467 0.348544 O\n0.936639 0.241467 0.348544 O\n0.250000 0.449579 0.186530 O\n0.250000 0.069903 0.169673 O\n0.750000 0.709434 0.027446 O\n",
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],
"chemical_system": "C-K-O-P-Ti",
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"density_atomic": 0.06321548529533562,
"volume": 379.65381247766595,
"volume_molar": 9.526369578379786,
"formula_full": "K4 Ti2 P2 C2 O14",
"formula_reduced": "K2TiPCO7",
"formula_anonymous": "ABCD2E7",
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"energy_per_atom": -7.511601981666666,
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"updated_at": "2021-11-28T01:37:40.658000Z",
"spacegroup": 11
},
{
"id": "mp-1206199",
"created_at": "2022-09-04T14:46:53.404179Z",
"structure_string": "K3 Ho1 Cl6\n1.0\n0.000000 5.579876 5.579876\n5.579876 0.000000 5.579876\n5.579876 5.579876 0.000000\nK Ho Cl\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ho\n0.765196 0.234804 0.234804 Cl\n0.234804 0.765196 0.765196 Cl\n0.234804 0.765196 0.234804 Cl\n0.765196 0.234804 0.765196 Cl\n0.234804 0.234804 0.765196 Cl\n0.765196 0.765196 0.234804 Cl\n",
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],
"chemical_system": "Cl-Ho-K",
"density": 2.365379549595523,
"density_atomic": 0.028780369197525902,
"volume": 347.4590590331846,
"volume_molar": 20.924473618349875,
"formula_full": "K3 Ho1 Cl6",
"formula_reduced": "K3HoCl6",
"formula_anonymous": "AB3C6",
"energy": -43.28057426999999,
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"updated_at": "2021-11-28T01:37:43.252000Z",
"spacegroup": 225
},
{
"id": "mp-1195764",
"created_at": "2022-09-04T14:46:53.409418Z",
"structure_string": "Cu7 Te6 O18 F2\n1.0\n4.917619 -0.068947 1.177619\n1.468232 9.447913 1.269220\n-0.027586 -0.002223 10.030004\nCu Te O F\n7 6 18 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.563025 0.180825 0.788857 Cu\n0.436975 0.819175 0.211143 Cu\n0.818347 0.435696 0.927742 Cu\n0.181653 0.564304 0.072258 Cu\n0.881011 0.653736 0.430567 Cu\n0.118989 0.346264 0.569433 Cu\n0.661423 0.777034 0.908905 Te\n0.338577 0.222966 0.091095 Te\n0.400777 0.570852 0.675665 Te\n0.599223 0.429148 0.324335 Te\n0.169577 0.017873 0.641742 Te\n0.830423 0.982127 0.358258 Te\n0.644555 0.268768 0.937762 O\n0.355445 0.731232 0.062238 O\n0.065903 0.921344 0.822166 O\n0.934097 0.078656 0.177834 O\n0.280367 0.120787 0.945761 O\n0.719633 0.879213 0.054239 O\n0.937079 0.195469 0.679791 O\n0.062921 0.804531 0.320209 O\n0.553573 0.565431 0.835778 O\n0.446427 0.434569 0.164222 O\n0.732752 0.495837 0.553338 O\n0.267248 0.504163 0.446662 O\n0.943419 0.621824 0.936953 O\n0.056581 0.378176 0.063047 O\n0.252480 0.397821 0.726734 O\n0.747520 0.602179 0.273265 O\n0.502840 0.072284 0.653354 O\n0.497160 0.927716 0.346646 O\n0.759648 0.777235 0.584009 F\n0.240352 0.222765 0.415991 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "Cu-F-O-Te",
"density": 5.459108010146834,
"density_atomic": 0.07061223661121314,
"volume": 467.34109530754665,
"volume_molar": 8.528466239014005,
"formula_full": "Cu7 Te6 O18 F2",
"formula_reduced": "Cu7Te6(O9F)2",
"formula_anonymous": "A2B6C7D18",
"energy": -183.25824941,
"energy_per_atom": -5.553280285151515,
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"updated_at": "2021-11-28T01:37:39.842000Z",
"spacegroup": 2
}
]
}