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{
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"results": [
{
"id": "mp-574266",
"created_at": "2022-09-04T14:48:28.264643Z",
"structure_string": "Mg8 Ga8\n1.0\n-5.345828 5.345828 2.750894\n5.345828 -5.345828 2.750894\n5.345828 5.345828 -2.750894\nMg Ga\n8 8\ndirect\n0.132514 0.338614 0.941366 Mg\n0.808851 0.867486 0.206099 Mg\n0.661386 0.602752 0.793901 Mg\n0.397248 0.191149 0.058634 Mg\n0.852752 0.558851 0.441366 Mg\n0.588614 0.147248 0.706099 Mg\n0.441149 0.882514 0.293901 Mg\n0.117486 0.411386 0.558634 Mg\n0.692794 0.887902 0.587662 Ga\n0.355131 0.442794 0.304891 Ga\n0.137902 0.050240 0.695109 Ga\n0.300240 0.105131 0.412338 Ga\n0.949760 0.644869 0.087662 Ga\n0.112098 0.699760 0.804891 Ga\n0.894869 0.307206 0.195109 Ga\n0.557206 0.862098 0.912338 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Mg",
"density": 3.972212492670881,
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"volume": 314.458841549596,
"volume_molar": 11.835721293988772,
"formula_full": "Mg8 Ga8",
"formula_reduced": "MgGa",
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"total_magnetization": 8.7e-06,
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"updated_at": "2021-11-28T01:39:15.235000Z",
"spacegroup": 88
},
{
"id": "mp-1201689",
"created_at": "2022-09-04T14:48:28.265078Z",
"structure_string": "La8 Ni24 B8\n1.0\n4.945077 -8.232858 0.000000\n4.945077 8.232858 0.000000\n0.000000 0.000000 7.160559\nLa Ni B\n8 24 8\ndirect\n0.454785 0.025011 0.750000 La\n0.025011 0.454785 0.250000 La\n0.545215 0.974989 0.250000 La\n0.974989 0.545215 0.750000 La\n0.536671 0.463329 0.750000 La\n0.463329 0.536671 0.250000 La\n0.035818 0.964182 0.750000 La\n0.964182 0.035818 0.250000 La\n0.747848 0.005232 0.926126 Ni\n0.005232 0.747848 0.073874 Ni\n0.747848 0.005232 0.573874 Ni\n0.005232 0.747848 0.426126 Ni\n0.252152 0.994768 0.073874 Ni\n0.994768 0.252152 0.926126 Ni\n0.252152 0.994768 0.426126 Ni\n0.994768 0.252152 0.573874 Ni\n0.505252 0.747839 0.925999 Ni\n0.747839 0.505252 0.074001 Ni\n0.505252 0.747839 0.574001 Ni\n0.747839 0.505252 0.425999 Ni\n0.494748 0.252161 0.074001 Ni\n0.252161 0.494748 0.925999 Ni\n0.494748 0.252161 0.425999 Ni\n0.252161 0.494748 0.574001 Ni\n0.741001 0.258999 0.987057 Ni\n0.258999 0.741001 0.012943 Ni\n0.741001 0.258999 0.512943 Ni\n0.258999 0.741001 0.487057 Ni\n0.758479 0.758479 0.000000 Ni\n0.758479 0.758479 0.500000 Ni\n0.241521 0.241521 0.000000 Ni\n0.241521 0.241521 0.500000 Ni\n0.690742 0.822730 0.750000 B\n0.822730 0.690742 0.250000 B\n0.309258 0.177270 0.250000 B\n0.177270 0.309258 0.750000 B\n0.809758 0.190243 0.750000 B\n0.190242 0.809758 0.250000 B\n0.322184 0.677816 0.750000 B\n0.677816 0.322184 0.250000 B\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Ni",
"B"
],
"chemical_system": "B-La-Ni",
"density": 7.423096717714481,
"density_atomic": 0.06860557126722469,
"volume": 583.0430278642606,
"volume_molar": 8.777917957337948,
"formula_full": "La8 Ni24 B8",
"formula_reduced": "LaNi3B",
"formula_anonymous": "ABC3",
"energy": -249.18936318,
"energy_per_atom": -6.2297340795,
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"energy_uncorrected": -249.18936318,
"band_gap": 0.0,
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"total_magnetization": 0.000299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.496000Z",
"spacegroup": 63
},
{
"id": "mp-1187672",
"created_at": "2022-09-04T14:48:28.270779Z",
"structure_string": "Tm6 Tl2\n1.0\n3.396447 -5.882818 0.000000\n3.396447 5.882818 0.000000\n0.000000 0.000000 5.587991\nTm Tl\n6 2\ndirect\n0.168084 0.336169 0.250000 Tm\n0.663831 0.831916 0.250000 Tm\n0.168084 0.831916 0.250000 Tm\n0.831916 0.663831 0.750000 Tm\n0.336169 0.168084 0.750000 Tm\n0.831916 0.168084 0.750000 Tm\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tm",
"Tl"
],
"chemical_system": "Tl-Tm",
"density": 10.577092463759126,
"density_atomic": 0.035825646702715215,
"volume": 223.30371497225985,
"volume_molar": 16.809580047423353,
"formula_full": "Tm6 Tl2",
"formula_reduced": "Tm3Tl",
"formula_anonymous": "AB3",
"energy": -32.77769856,
"energy_per_atom": -4.09721232,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -32.77769856,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.095000Z",
"spacegroup": 194
},
{
"id": "mp-1245681",
"created_at": "2022-09-04T14:48:28.272387Z",
"structure_string": "Ga4 Co4 N8\n1.0\n5.497970 0.000000 0.000000\n0.000000 6.313611 0.000000\n0.000000 0.000000 5.029313\nGa Co N\n4 4 8\ndirect\n0.583222 0.373928 0.004632 Ga\n0.416778 0.626072 0.504632 Ga\n0.916778 0.873928 0.504632 Ga\n0.083222 0.126072 0.004632 Ga\n0.581990 0.880021 0.997596 Co\n0.418010 0.119979 0.497596 Co\n0.918010 0.380021 0.497596 Co\n0.081990 0.619979 0.997596 Co\n0.590233 0.366645 0.400031 N\n0.409767 0.633355 0.900031 N\n0.909767 0.866645 0.900031 N\n0.090233 0.133355 0.400031 N\n0.584712 0.878472 0.367740 N\n0.415288 0.121528 0.867740 N\n0.915288 0.378472 0.867740 N\n0.084712 0.621528 0.367740 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ga",
"Co",
"N"
],
"chemical_system": "Co-Ga-N",
"density": 5.960805604349367,
"density_atomic": 0.0916497177510261,
"volume": 174.57773349030163,
"volume_molar": 6.570823029002266,
"formula_full": "Ga4 Co4 N8",
"formula_reduced": "GaCoN2",
"formula_anonymous": "ABC2",
"energy": -108.11055346,
"energy_per_atom": -6.75690959125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -105.22255346,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.3820921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.946000Z",
"spacegroup": 33
},
{
"id": "mp-1097562",
"created_at": "2022-09-04T14:48:28.274140Z",
"structure_string": "Ca1 Hg2 Pb1\n1.0\n-6.030871 6.304210 8.885748\n6.030871 -6.304210 8.885748\n6.030871 6.304210 -8.885748\nCa Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.256100 0.256100 Hg\n0.000000 0.743900 0.743900 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Pb"
],
"chemical_system": "Ca-Hg-Pb",
"density": 0.7968310623763107,
"density_atomic": 0.002960024440274489,
"volume": 1351.3401935387642,
"volume_molar": 203.449021503402,
"formula_full": "Ca1 Hg2 Pb1",
"formula_reduced": "CaHg2Pb",
"formula_anonymous": "ABC2",
"energy": -2.92022167,
"energy_per_atom": -0.7300554175,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.92022167,
"band_gap": 0.2955000000000001,
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"total_magnetization": 1.9995681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.845000Z",
"spacegroup": 71
},
{
"id": "mp-1199561",
"created_at": "2022-09-04T14:48:28.275616Z",
"structure_string": "Fe8 Si8 O24\n1.0\n9.226737 0.000000 0.000000\n0.000000 5.315424 0.000000\n0.000000 2.170403 9.338337\nFe Si O\n8 8 24\ndirect\n0.846319 0.522297 0.747692 Fe\n0.346319 0.977703 0.252308 Fe\n0.153681 0.477703 0.252308 Fe\n0.653681 0.022297 0.747692 Fe\n0.487663 0.526328 0.748271 Fe\n0.987663 0.973672 0.251729 Fe\n0.512337 0.473672 0.251729 Fe\n0.012337 0.026328 0.748271 Fe\n0.162168 0.256816 0.954228 Si\n0.662168 0.243184 0.045772 Si\n0.837832 0.743184 0.045772 Si\n0.337832 0.756816 0.954228 Si\n0.666048 0.809362 0.447157 Si\n0.166048 0.690638 0.552843 Si\n0.333952 0.190638 0.552843 Si\n0.833952 0.309362 0.447157 Si\n0.161620 0.192001 0.128981 O\n0.661620 0.307999 0.871019 O\n0.838380 0.807999 0.871019 O\n0.338380 0.692001 0.128981 O\n0.662448 0.731952 0.622933 O\n0.162448 0.768048 0.377067 O\n0.337552 0.268048 0.377067 O\n0.837552 0.231952 0.622933 O\n0.005276 0.289632 0.875536 O\n0.505276 0.210368 0.124464 O\n0.994724 0.710368 0.124464 O\n0.494724 0.789632 0.875536 O\n0.521067 0.751805 0.364213 O\n0.021067 0.748195 0.635787 O\n0.478933 0.248195 0.635787 O\n0.978933 0.251805 0.364213 O\n0.231688 0.010202 0.894475 O\n0.731688 0.489798 0.105525 O\n0.768312 0.989798 0.105525 O\n0.268312 0.510202 0.894475 O\n0.796241 0.625878 0.397019 O\n0.296241 0.874122 0.602981 O\n0.203759 0.374122 0.602981 O\n0.703759 0.125878 0.397019 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.826685495614563,
"density_atomic": 0.08733823158571663,
"volume": 457.98957997841615,
"volume_molar": 6.89519429310825,
"formula_full": "Fe8 Si8 O24",
"formula_reduced": "FeSiO3",
"formula_anonymous": "ABC3",
"energy": -332.99802729,
"energy_per_atom": -8.32495068225,
"energy_above_hull": null,
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"energy_uncorrected": -298.46202729,
"band_gap": 0.7031000000000001,
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"total_magnetization": 31.9999979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.701000Z",
"spacegroup": 14
},
{
"id": "mp-766935",
"created_at": "2022-09-04T14:48:28.276279Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.252842 0.000000 0.000000\n-0.212672 9.088036 0.000000\n-0.042712 -0.361849 10.467371\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.467291 0.240716 0.376229 Na\n0.028638 0.241412 0.876891 Na\n0.974238 0.759697 0.119577 Na\n0.974976 0.760715 0.621665 Na\n0.748283 0.342151 0.108782 Mn\n0.751674 0.342043 0.609031 Mn\n0.260469 0.657831 0.391576 Mn\n0.264563 0.658298 0.891514 Mn\n0.251063 0.433063 0.141464 P\n0.251070 0.432651 0.641583 P\n0.753288 0.567484 0.358905 P\n0.756246 0.567403 0.858911 P\n0.745685 0.076485 0.134459 C\n0.740156 0.076183 0.634694 C\n0.244369 0.922503 0.365232 C\n0.258208 0.923665 0.865251 C\n0.231958 0.056059 0.349940 O\n0.253527 0.057284 0.850081 O\n0.750468 0.140952 0.023717 O\n0.733969 0.141022 0.524028 O\n0.740641 0.176856 0.229317 O\n0.745611 0.176758 0.729710 O\n0.056342 0.330098 0.104107 O\n0.442667 0.332037 0.113248 O\n0.056423 0.325761 0.615373 O\n0.442768 0.335777 0.602800 O\n0.250788 0.474158 0.287285 O\n0.745503 0.425041 0.434268 O\n0.253206 0.474482 0.787307 O\n0.757908 0.425048 0.934265 O\n0.250029 0.575097 0.065652 O\n0.762319 0.526569 0.213121 O\n0.241774 0.574152 0.565439 O\n0.763190 0.526557 0.713112 O\n0.563430 0.669044 0.389698 O\n0.949455 0.669425 0.394886 O\n0.566868 0.667700 0.891903 O\n0.952770 0.671002 0.892826 O\n0.249802 0.821852 0.270489 O\n0.260261 0.822625 0.770484 O\n0.253889 0.858745 0.476236 O\n0.260601 0.859206 0.976225 O\n0.746045 0.942138 0.149408 O\n0.743374 0.942260 0.649311 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.600809400320661,
"density_atomic": 0.07397203484592835,
"volume": 594.8193812924683,
"volume_molar": 8.14110463845308,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.65428839000003,
"energy_per_atom": -7.60577928159091,
"energy_above_hull": null,
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"energy_uncorrected": -308.74628839,
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"updated_at": "2021-11-28T01:39:44.703000Z",
"spacegroup": 1
},
{
"id": "mp-777279",
"created_at": "2022-09-04T14:48:28.293703Z",
"structure_string": "Li20 Fe4 O4 F20\n1.0\n2.592883 4.451361 -0.004342\n1.609943 -0.000406 9.707311\n7.779370 -4.451778 -0.012397\nLi Fe O F\n20 4 4 20\ndirect\n0.894758 0.739333 0.528718 Li\n0.394772 0.739357 0.028723 Li\n0.095681 0.239335 0.461727 Li\n0.595716 0.239324 0.961727 Li\n0.360514 0.745912 0.375001 Li\n0.860555 0.745947 0.874999 Li\n0.632306 0.245889 0.617721 Li\n0.132288 0.245911 0.117749 Li\n0.885448 0.744189 0.222964 Li\n0.385444 0.744205 0.722956 Li\n0.141744 0.244197 0.804178 Li\n0.641771 0.244181 0.304223 Li\n0.241909 0.508359 0.572053 Li\n0.742016 0.508346 0.072089 Li\n0.987144 0.008353 0.657008 Li\n0.487134 0.008346 0.157017 Li\n0.762228 0.509772 0.414364 Li\n0.262189 0.509791 0.914350 Li\n0.490415 0.009749 0.838255 Li\n0.990391 0.009764 0.338284 Li\n0.738384 0.506379 0.759653 Fe\n0.019986 0.006433 0.999053 Fe\n0.238612 0.506423 0.259593 Fe\n0.519995 0.006429 0.499046 Fe\n0.068209 0.622006 0.393475 O\n0.568339 0.622071 0.893536 O\n0.806151 0.121961 0.480880 O\n0.306113 0.121987 0.980845 O\n0.192779 0.871756 0.191465 F\n0.692789 0.871783 0.691463 F\n0.440832 0.371796 0.442170 F\n0.940780 0.371772 0.942195 F\n0.575195 0.626247 0.223447 F\n0.075167 0.626281 0.723475 F\n0.297698 0.126270 0.649349 F\n0.797666 0.126257 0.149378 F\n0.688827 0.870173 0.349197 F\n0.188873 0.870171 0.849206 F\n0.429443 0.370141 0.769009 F\n0.929437 0.370155 0.269054 F\n0.207794 0.879574 0.520069 F\n0.707762 0.879559 0.020113 F\n0.926038 0.379514 0.613917 F\n0.426177 0.379544 0.113915 F\n0.565230 0.626264 0.555736 F\n0.065327 0.626278 0.055739 F\n0.800981 0.126273 0.810449 F\n0.300994 0.126248 0.310470 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.9859473064368944,
"density_atomic": 0.10706560672881225,
"volume": 448.3232427905608,
"volume_molar": 5.624720154300858,
"formula_full": "Li20 Fe4 O4 F20",
"formula_reduced": "Li5FeOF5",
"formula_anonymous": "ABC5D5",
"energy": -263.87553519,
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"updated_at": "2021-11-28T01:39:25.224000Z",
"spacegroup": 9
},
{
"id": "mp-861983",
"created_at": "2022-09-04T14:48:28.304398Z",
"structure_string": "Ti2 Mn1 Fe1\n1.0\n0.000000 2.969305 2.969305\n2.969305 0.000000 2.969305\n2.969305 2.969305 0.000000\nTi Mn Fe\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
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"elements": [
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"Mn",
"Fe"
],
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"density": 6.54953662772013,
"density_atomic": 0.07639511111257036,
"volume": 52.35937145383409,
"volume_molar": 7.882887625002869,
"formula_full": "Ti2 Mn1 Fe1",
"formula_reduced": "Ti2MnFe",
"formula_anonymous": "ABC2",
"energy": -34.77681385,
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"updated_at": "2021-11-28T01:39:17.628000Z",
"spacegroup": 225
},
{
"id": "mp-560449",
"created_at": "2022-09-04T14:48:28.305548Z",
"structure_string": "K3 Ni2 F7\n1.0\n-2.037496 2.037496 10.648420\n2.037496 -2.037496 10.648420\n2.037496 2.037496 -10.648420\nK Ni F\n3 2 7\ndirect\n0.315473 0.315473 0.000000 K\n0.684527 0.684527 0.000000 K\n0.500000 0.500000 0.000000 K\n0.096319 0.096319 0.000000 Ni\n0.903681 0.903681 0.000000 Ni\n0.000000 0.000000 0.000000 F\n0.904829 0.404829 0.500000 F\n0.404829 0.904829 0.500000 F\n0.095171 0.595171 0.500000 F\n0.595171 0.095171 0.500000 F\n0.190984 0.190984 0.000000 F\n0.809016 0.809016 0.000000 F\n",
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"elements": [
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"density": 3.4527824553614095,
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"formula_full": "K3 Ni2 F7",
"formula_reduced": "K3Ni2F7",
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"updated_at": "2021-11-28T01:39:19.624000Z",
"spacegroup": 139
},
{
"id": "mp-753261",
"created_at": "2022-09-04T14:48:28.306143Z",
"structure_string": "Li10 Mn2 Cr6 O16\n1.0\n-3.034923 5.181204 0.012011\n6.233007 7.121272 5.071917\n0.006333 3.467726 -4.902200\nLi Mn Cr O\n10 2 6 16\ndirect\n0.935267 0.096966 0.032245 Li\n0.935675 0.596947 0.532605 Li\n0.064331 0.403064 0.467377 Li\n0.064721 0.903049 0.967774 Li\n0.499951 0.249959 0.249654 Li\n0.500036 0.750047 0.750353 Li\n0.999697 0.249959 0.749906 Li\n0.000311 0.750047 0.250079 Li\n0.000108 0.249874 0.249979 Li\n0.999895 0.750136 0.750028 Li\n0.501517 0.749424 0.250929 Mn\n0.498492 0.250582 0.749063 Mn\n0.499974 0.999994 0.500042 Cr\n0.499991 0.500003 0.500012 Cr\n0.999951 0.500008 0.000007 Cr\n0.500003 0.499996 0.999983 Cr\n0.500027 0.999984 0.999998 Cr\n0.000024 0.999979 0.499999 Cr\n0.741681 0.388016 0.129862 O\n0.741500 0.887894 0.629588 O\n0.258524 0.112084 0.370431 O\n0.258302 0.611985 0.870130 O\n0.749668 0.614068 0.885118 O\n0.750501 0.114055 0.384797 O\n0.751174 0.613151 0.364255 O\n0.750143 0.113447 0.863566 O\n0.271063 0.614060 0.363742 O\n0.270759 0.114058 0.864525 O\n0.729242 0.885946 0.135492 O\n0.728942 0.385945 0.636240 O\n0.249908 0.886547 0.136396 O\n0.248810 0.386857 0.635740 O\n0.249495 0.885937 0.615219 O\n0.250308 0.385944 0.114867 O\n",
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],
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"volume_molar": 5.633653056899336,
"formula_full": "Li10 Mn2 Cr6 O16",
"formula_reduced": "Li5MnCr3O8",
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"updated_at": "2021-11-28T01:39:16.975000Z",
"spacegroup": 166
},
{
"id": "mp-26312",
"created_at": "2022-09-04T14:48:28.307467Z",
"structure_string": "Li8 Cu2 P4 O16\n1.0\n5.002483 0.000000 0.000000\n0.000000 6.345302 0.000000\n0.000000 0.232164 10.566488\nLi Cu P O\n8 2 4 16\ndirect\n0.938658 0.997379 0.845044 Li\n0.458335 0.260687 0.423508 Li\n0.541665 0.260687 0.923508 Li\n0.061342 0.997379 0.345044 Li\n0.941249 0.509726 0.836670 Li\n0.058751 0.509726 0.336670 Li\n0.434296 0.504662 0.660960 Li\n0.565704 0.504662 0.160960 Li\n0.577207 0.977084 0.160236 Cu\n0.422793 0.977084 0.660236 Cu\n0.573324 0.751084 0.405778 P\n0.951346 0.250464 0.592756 P\n0.426676 0.751084 0.905778 P\n0.048654 0.250464 0.092756 P\n0.523046 0.751133 0.045898 O\n0.959564 0.040787 0.164112 O\n0.537343 0.963695 0.841566 O\n0.462657 0.963695 0.341566 O\n0.123410 0.750747 0.895248 O\n0.364152 0.247985 0.091828 O\n0.876590 0.750747 0.395248 O\n0.476954 0.751133 0.545898 O\n0.546786 0.555439 0.840335 O\n0.453214 0.555439 0.340335 O\n0.053901 0.438688 0.666189 O\n0.946099 0.438688 0.166189 O\n0.944034 0.249932 0.954283 O\n0.055966 0.249932 0.454283 O\n0.635848 0.247985 0.591828 O\n0.040436 0.040787 0.664112 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Cu-Li-O-P",
"density": 2.7848848851373633,
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"volume": 335.40426628200197,
"volume_molar": 6.732839010182458,
"formula_full": "Li8 Cu2 P4 O16",
"formula_reduced": "Li4Cu(PO4)2",
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"updated_at": "2021-11-28T01:39:21.607000Z",
"spacegroup": 7
}
]
}