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{
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{
"id": "mp-753020",
"created_at": "2022-09-04T14:47:21.339090Z",
"structure_string": "Fe8 O6 F10\n1.0\n3.260340 -3.507125 0.000000\n3.260340 3.507125 0.000000\n0.000000 0.000000 12.376198\nFe O F\n8 6 10\ndirect\n0.000000 0.000000 0.000000 Fe\n0.973648 0.973648 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.026352 0.026352 0.750000 Fe\n0.509523 0.509523 0.119028 Fe\n0.490477 0.490477 0.619028 Fe\n0.490477 0.490477 0.880972 Fe\n0.509523 0.509523 0.380972 Fe\n0.298189 0.298189 0.002584 O\n0.298189 0.298189 0.497416 O\n0.328734 0.328734 0.750000 O\n0.701811 0.701811 0.997416 O\n0.671266 0.671266 0.250000 O\n0.701811 0.701811 0.502584 O\n0.795814 0.197136 0.119621 F\n0.802864 0.204186 0.880379 F\n0.795814 0.197136 0.380379 F\n0.802864 0.204186 0.619621 F\n0.287551 0.287551 0.250000 F\n0.712449 0.712449 0.750000 F\n0.197136 0.795814 0.380379 F\n0.204186 0.802864 0.619621 F\n0.197136 0.795814 0.119621 F\n0.204186 0.802864 0.880379 F\n",
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"density": 4.299004223978631,
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"volume": 283.02928995200926,
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"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
"formula_anonymous": "A3B4C5",
"energy": -169.28233755,
"energy_per_atom": -7.05343073125,
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"updated_at": "2021-11-28T01:38:02.283000Z",
"spacegroup": 63
},
{
"id": "mp-753021",
"created_at": "2022-09-04T14:39:59.766758Z",
"structure_string": "Sr5 Ir3 O11\n1.0\n2.858110 2.767509 0.000000\n-2.858110 2.767509 0.000000\n0.000000 0.090510 16.755621\nSr Ir O\n5 3 11\ndirect\n0.018158 0.018158 0.729880 Sr\n0.999540 0.999540 0.499915 Sr\n0.986087 0.986087 0.269956 Sr\n0.508459 0.508459 0.110514 Sr\n0.515604 0.515604 0.889450 Sr\n0.003593 0.003593 0.000027 Ir\n0.504368 0.504368 0.622706 Ir\n0.496364 0.496364 0.377242 Ir\n0.010281 0.563247 0.620434 O\n0.004058 0.004058 0.875872 O\n0.990359 0.436798 0.379664 O\n0.999296 0.999296 0.124162 O\n0.563247 0.010281 0.620434 O\n0.507908 0.048841 0.000050 O\n0.503730 0.503730 0.743665 O\n0.500296 0.500296 0.499969 O\n0.498391 0.498391 0.256343 O\n0.436798 0.990359 0.379664 O\n0.048841 0.507908 0.000050 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sr",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr",
"density": 7.459490063988411,
"density_atomic": 0.07167952117977552,
"volume": 265.0687349368187,
"volume_molar": 8.401480172971853,
"formula_full": "Sr5 Ir3 O11",
"formula_reduced": "Sr5Ir3O11",
"formula_anonymous": "A3B5C11",
"energy": -131.56954120999998,
"energy_per_atom": -6.924712695263157,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -124.01254121,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:51.788000Z",
"spacegroup": 8
},
{
"id": "mp-753022",
"created_at": "2022-09-04T14:42:03.512902Z",
"structure_string": "Na2 Ga10 O16\n1.0\n11.338079 -2.999866 0.000000\n11.338079 2.999866 0.000000\n10.544365 0.000000 5.134940\nNa Ga O\n2 10 16\ndirect\n0.345214 0.345214 0.345214 Na\n0.825295 0.825295 0.825295 Na\n0.587385 0.092756 0.092756 Ga\n0.004322 0.004322 0.004322 Ga\n0.092756 0.092756 0.587385 Ga\n0.092756 0.587385 0.092756 Ga\n0.652632 0.652632 0.652632 Ga\n0.431121 0.431121 0.431121 Ga\n0.556663 0.556663 0.556663 Ga\n0.915444 0.397529 0.915444 Ga\n0.915444 0.915444 0.397529 Ga\n0.397529 0.915444 0.915444 Ga\n0.283846 0.283846 0.283846 O\n0.106939 0.106939 0.106939 O\n0.805665 0.281098 0.805665 O\n0.741320 0.190802 0.190802 O\n0.901283 0.387788 0.387788 O\n0.613645 0.092505 0.613645 O\n0.613645 0.613645 0.092505 O\n0.805665 0.805665 0.281098 O\n0.190802 0.190802 0.741320 O\n0.387788 0.387788 0.901283 O\n0.387788 0.901283 0.387788 O\n0.092505 0.613645 0.613645 O\n0.190802 0.741320 0.190802 O\n0.281098 0.805665 0.805665 O\n0.898584 0.898584 0.898584 O\n0.708060 0.708060 0.708060 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ga",
"O"
],
"chemical_system": "Ga-Na-O",
"density": 4.750012938487576,
"density_atomic": 0.08015882228716832,
"volume": 349.3065292263181,
"volume_molar": 7.512761026385506,
"formula_full": "Na2 Ga10 O16",
"formula_reduced": "NaGa5O8",
"formula_anonymous": "AB5C8",
"energy": -172.23140346,
"energy_per_atom": -6.151121552142857,
"energy_above_hull": null,
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"total_magnetization": 0.0008841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.569000Z",
"spacegroup": 160
},
{
"id": "mp-753023",
"created_at": "2022-09-04T14:39:19.036199Z",
"structure_string": "Li1 V3 O4 F2\n1.0\n5.175107 0.049727 -0.099902\n-2.667180 1.512142 4.766224\n2.544669 -4.499784 -0.075096\nLi V O F\n1 3 4 2\ndirect\n0.830323 0.599435 0.892032 Li\n0.161702 0.421981 0.138290 V\n0.668253 0.989597 0.646217 V\n0.374939 0.062128 0.345204 V\n0.063935 0.207566 0.410172 O\n0.507354 0.752982 0.286508 O\n0.762240 0.231336 0.053998 O\n0.443256 0.250215 0.753755 O\n0.261297 0.746816 0.927577 F\n0.926700 0.737946 0.546242 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.9449752367580153,
"density_atomic": 0.0907594921827993,
"volume": 110.18131282465676,
"volume_molar": 6.635273749516761,
"formula_full": "Li1 V3 O4 F2",
"formula_reduced": "LiV3(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy": -79.46832613000001,
"energy_per_atom": -7.946832613000001,
"energy_above_hull": null,
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"energy_uncorrected": -70.69632613,
"band_gap": 1.2498,
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"is_magnetic": true,
"total_magnetization": 6.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.487000Z",
"spacegroup": 1
},
{
"id": "mp-753024",
"created_at": "2022-09-04T14:44:18.692409Z",
"structure_string": "Li2 V2 F6\n1.0\n2.928969 -5.073123 0.000000\n2.928969 5.073123 0.000000\n0.000000 0.000000 5.891491\nLi V F\n2 2 6\ndirect\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.304428 0.152214 0.750000 F\n0.847786 0.695572 0.750000 F\n0.152214 0.847786 0.250000 F\n0.847786 0.152214 0.750000 F\n0.152214 0.304428 0.250000 F\n0.695572 0.847786 0.250000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.179061460789815,
"density_atomic": 0.057115583570541445,
"volume": 175.08356519984343,
"volume_molar": 10.543778743960946,
"formula_full": "Li2 V2 F6",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy": -63.20171929,
"energy_per_atom": -6.320171929,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.192000Z",
"spacegroup": 194
},
{
"id": "mp-753025",
"created_at": "2022-09-04T14:43:42.903079Z",
"structure_string": "Li4 Mn4 F12\n1.0\n2.712935 -4.698941 0.000000\n2.712935 4.698941 0.000000\n0.000000 0.000000 10.485407\nLi Mn F\n4 4 12\ndirect\n0.333333 0.666667 0.917194 Li\n0.333333 0.666667 0.582806 Li\n0.666667 0.333333 0.417194 Li\n0.666667 0.333333 0.082806 Li\n0.333333 0.666667 0.250000 Mn\n0.000000 0.000000 0.250000 Mn\n0.000000 0.000000 0.750000 Mn\n0.666667 0.333333 0.750000 Mn\n0.995587 0.663336 0.638759 F\n0.336664 0.004413 0.861241 F\n0.995587 0.332251 0.861241 F\n0.336664 0.332251 0.638759 F\n0.667749 0.004413 0.638759 F\n0.332251 0.336664 0.361241 F\n0.667749 0.663336 0.861241 F\n0.332251 0.995587 0.138759 F\n0.663336 0.667749 0.138759 F\n0.004413 0.667749 0.361241 F\n0.663336 0.995587 0.361241 F\n0.004413 0.336664 0.138759 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.953535713779442,
"density_atomic": 0.07481269966345405,
"volume": 267.3342907015824,
"volume_molar": 8.049623642898442,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -126.48062082,
"energy_per_atom": -6.324031041,
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"energy_uncorrected": -114.26462082,
"band_gap": 3.5423,
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"updated_at": "2021-11-28T01:36:17.615000Z",
"spacegroup": 182
},
{
"id": "mp-753026",
"created_at": "2022-09-04T14:39:58.556729Z",
"structure_string": "Zn4 Co4 O12\n1.0\n4.290982 4.776436 0.000000\n-4.290982 4.776436 0.000000\n0.000000 0.624040 5.052639\nZn Co O\n4 4 12\ndirect\n0.781012 0.588381 0.198802 Zn\n0.588381 0.781012 0.698802 Zn\n0.411619 0.218988 0.301198 Zn\n0.218988 0.411619 0.801198 Zn\n0.911429 0.088571 0.250000 Co\n0.745919 0.254081 0.750000 Co\n0.254081 0.745919 0.250000 Co\n0.088571 0.911429 0.750000 Co\n0.981057 0.816364 0.107536 O\n0.870288 0.333144 0.408085 O\n0.816364 0.981057 0.607536 O\n0.734708 0.519778 0.847694 O\n0.519778 0.734708 0.347694 O\n0.666856 0.129712 0.091915 O\n0.333144 0.870288 0.908085 O\n0.480222 0.265292 0.652306 O\n0.265292 0.480222 0.152306 O\n0.183636 0.018943 0.392464 O\n0.129712 0.666856 0.591915 O\n0.018943 0.183636 0.892464 O\n",
"nsites": 20,
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"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.526971835232615,
"density_atomic": 0.09656529561693487,
"volume": 207.1137448730862,
"volume_molar": 6.236340624782268,
"formula_full": "Zn4 Co4 O12",
"formula_reduced": "ZnCoO3",
"formula_anonymous": "ABC3",
"energy": -119.47120264,
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"updated_at": "2021-11-28T01:35:07.492000Z",
"spacegroup": 15
},
{
"id": "mp-753027",
"created_at": "2022-09-04T14:42:04.104035Z",
"structure_string": "Na8 Ni6 O14\n1.0\n5.764605 -3.981992 0.000000\n5.764605 3.981992 0.000000\n3.013980 0.000000 6.324781\nNa Ni O\n8 6 14\ndirect\n0.575831 0.156433 0.283348 Na\n0.156433 0.283348 0.575831 Na\n0.716652 0.424169 0.843567 Na\n0.500000 0.500000 0.500000 Na\n0.283348 0.575831 0.156433 Na\n0.843567 0.716652 0.424169 Na\n0.424169 0.843567 0.716652 Na\n0.000000 0.000000 0.000000 Na\n0.356269 0.209662 0.931666 Ni\n0.931666 0.356269 0.209662 Ni\n0.790338 0.068334 0.643731 Ni\n0.643731 0.790338 0.068334 Ni\n0.209662 0.931666 0.356269 Ni\n0.068334 0.643731 0.790338 Ni\n0.663818 0.081741 0.953945 O\n0.492597 0.161197 0.645341 O\n0.228452 0.228452 0.228452 O\n0.645341 0.492597 0.161197 O\n0.354659 0.507403 0.838803 O\n0.838803 0.354659 0.507403 O\n0.507403 0.838803 0.354659 O\n0.771548 0.771548 0.771548 O\n0.046055 0.336182 0.918259 O\n0.161197 0.645341 0.492597 O\n0.953945 0.663818 0.081741 O\n0.336182 0.918259 0.046055 O\n0.081741 0.953945 0.663818 O\n0.918259 0.046055 0.336182 O\n",
"nsites": 28,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.346676824140979,
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"volume": 290.36577494385904,
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"formula_full": "Na8 Ni6 O14",
"formula_reduced": "Na4Ni3O7",
"formula_anonymous": "A3B4C7",
"energy": -150.83852926,
"energy_per_atom": -5.387090330714286,
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"updated_at": "2021-11-28T01:35:42.176000Z",
"spacegroup": 148
},
{
"id": "mp-753028",
"created_at": "2022-09-04T14:46:01.606645Z",
"structure_string": "Li3 Mn4 O8\n1.0\n2.679518 -3.099721 4.076475\n-2.709338 3.104166 4.099287\n-6.072070 0.151382 0.021182\nLi Mn O\n3 4 8\ndirect\n0.500000 0.500000 0.000001 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500001 Li\n0.499997 0.999996 0.999993 Mn\n0.500001 0.999997 0.500004 Mn\n0.999998 0.999998 0.000000 Mn\n0.500005 0.500004 0.499996 Mn\n0.703039 0.780518 0.438137 O\n0.296960 0.219483 0.561864 O\n0.718615 0.255268 0.488379 O\n0.281384 0.744733 0.511623 O\n0.252705 0.779686 0.994492 O\n0.252586 0.225476 0.994893 O\n0.747416 0.774527 0.005109 O\n0.747295 0.220315 0.005509 O\n",
"nsites": 15,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.062417233733914,
"density_atomic": 0.09956489890417879,
"volume": 150.6555037477213,
"volume_molar": 6.048457665583235,
"formula_full": "Li3 Mn4 O8",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -113.3821939,
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"updated_at": "2021-11-28T01:37:20.328000Z",
"spacegroup": 12
},
{
"id": "mp-753029",
"created_at": "2022-09-04T14:45:39.763769Z",
"structure_string": "Ti3 Fe3 Sb2 O16\n1.0\n2.997246 5.224588 0.000000\n-2.997246 5.224588 0.000000\n0.000000 0.074801 9.365041\nTi Fe Sb O\n3 3 2 16\ndirect\n0.336444 0.832492 0.789589 Ti\n0.832492 0.336444 0.789589 Ti\n0.164429 0.164429 0.286254 Ti\n0.831026 0.831026 0.791164 Fe\n0.168501 0.661696 0.292459 Fe\n0.661696 0.168501 0.292459 Fe\n0.669120 0.669120 0.510387 Sb\n0.335337 0.335337 0.012707 Sb\n0.345796 0.834867 0.396023 O\n0.523981 0.523981 0.660489 O\n0.659077 0.659077 0.896611 O\n0.003920 0.003920 0.697585 O\n0.000387 0.000387 0.197150 O\n0.834867 0.345796 0.396023 O\n0.516059 0.953674 0.659580 O\n0.953674 0.516059 0.659580 O\n0.174301 0.174301 0.893485 O\n0.831695 0.831695 0.399791 O\n0.043160 0.470636 0.158280 O\n0.470636 0.043160 0.158280 O\n0.331006 0.331006 0.395701 O\n0.175553 0.657925 0.896091 O\n0.477690 0.477690 0.158973 O\n0.657925 0.175553 0.896091 O\n",
"nsites": 24,
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"elements": [
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"Sb",
"O"
],
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"density": 4.589511255447376,
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"volume": 293.30138689624675,
"volume_molar": 7.3595926541350725,
"formula_full": "Ti3 Fe3 Sb2 O16",
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"formula_anonymous": "A2B3C3D16",
"energy": -191.34482992,
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"spacegroup": 8
},
{
"id": "mp-753030",
"created_at": "2022-09-04T14:41:18.524811Z",
"structure_string": "V4 O4 F12\n1.0\n5.226770 0.000000 0.000000\n0.000000 5.857773 0.000000\n0.000000 0.000000 10.115719\nV O F\n4 4 12\ndirect\n0.223801 0.115711 0.104233 V\n0.276199 0.884289 0.604233 V\n0.723801 0.384289 0.895767 V\n0.776199 0.615711 0.395767 V\n0.118761 0.687913 0.522608 O\n0.381239 0.312087 0.022608 O\n0.618761 0.812087 0.477392 O\n0.881239 0.187913 0.977392 O\n0.006801 0.231218 0.222221 F\n0.047610 0.976876 0.719298 F\n0.286406 0.137695 0.511275 F\n0.213594 0.862305 0.011275 F\n0.452390 0.023124 0.219298 F\n0.493199 0.768782 0.722221 F\n0.506801 0.268782 0.777779 F\n0.547610 0.523124 0.280702 F\n0.786406 0.362305 0.488725 F\n0.713594 0.637695 0.988725 F\n0.952390 0.476876 0.780702 F\n0.993199 0.731218 0.277779 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.6579344351705885,
"density_atomic": 0.06457543066601096,
"volume": 309.7153173231089,
"volume_molar": 9.32574618223914,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -132.93877291,
"energy_per_atom": -6.646938645500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.84677291,
"band_gap": 3.3637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.371000Z",
"spacegroup": 19
},
{
"id": "mp-753031",
"created_at": "2022-09-04T14:41:35.948073Z",
"structure_string": "Li1 Cu5 F12\n1.0\n3.317035 -3.371428 0.000000\n3.317035 3.371428 0.000000\n0.000000 0.000000 9.108128\nLi Cu F\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.327599 Cu\n0.000000 0.000000 0.672401 Cu\n0.500000 0.500000 0.163552 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.836448 Cu\n0.191655 0.191655 0.500000 F\n0.198086 0.198086 0.171023 F\n0.198086 0.198086 0.828977 F\n0.692012 0.307988 0.332122 F\n0.692012 0.307988 0.667878 F\n0.689973 0.310027 0.000000 F\n0.310027 0.689973 0.000000 F\n0.307988 0.692012 0.332122 F\n0.307988 0.692012 0.667878 F\n0.801914 0.801914 0.171023 F\n0.801914 0.801914 0.828977 F\n0.808345 0.808345 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 4.504822175110201,
"density_atomic": 0.0883587250616202,
"volume": 203.71502630268873,
"volume_molar": 6.8155586851216325,
"formula_full": "Li1 Cu5 F12",
"formula_reduced": "LiCu5F12",
"formula_anonymous": "AB5C12",
"energy": -80.65425676,
"energy_per_atom": -4.480792042222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -75.11025676,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0004091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.463000Z",
"spacegroup": 65
}
]
}