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{
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"results": [
{
"id": "mp-1044003",
"created_at": "2022-09-04T14:41:01.746526Z",
"structure_string": "Mg4 Cu4 Bi4 O20\n1.0\n10.305409 0.000000 0.000000\n0.000000 5.391524 0.000000\n0.000000 2.696336 8.078754\nMg Cu Bi O\n4 4 4 20\ndirect\n0.100036 0.511259 0.843734 Mg\n0.899964 0.488741 0.156266 Mg\n0.600036 0.488741 0.656266 Mg\n0.399964 0.511259 0.343734 Mg\n0.380246 0.059986 0.070378 Cu\n0.619754 0.940014 0.929622 Cu\n0.880246 0.940014 0.429622 Cu\n0.119754 0.059986 0.570378 Cu\n0.906115 0.045611 0.833147 Bi\n0.093885 0.954389 0.166853 Bi\n0.593885 0.045611 0.333147 Bi\n0.406115 0.954389 0.666853 Bi\n0.971653 0.849303 0.649153 O\n0.036393 0.311623 0.688994 O\n0.780107 0.204122 0.275526 O\n0.463407 0.747752 0.490391 O\n0.725450 0.767003 0.494248 O\n0.774550 0.767003 0.994248 O\n0.463607 0.311623 0.188994 O\n0.536393 0.688377 0.811006 O\n0.536593 0.252248 0.509609 O\n0.471653 0.150697 0.850847 O\n0.274550 0.232997 0.505752 O\n0.028347 0.150697 0.350847 O\n0.528347 0.849303 0.149153 O\n0.225450 0.232997 0.005752 O\n0.963407 0.252248 0.009609 O\n0.036593 0.747752 0.990391 O\n0.219893 0.795878 0.724474 O\n0.963607 0.688377 0.311006 O\n0.280107 0.795878 0.224474 O\n0.719893 0.204122 0.775526 O\n",
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],
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"density": 5.576112865588273,
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"formula_full": "Mg4 Cu4 Bi4 O20",
"formula_reduced": "MgCuBiO5",
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"updated_at": "2021-11-28T01:35:11.585000Z",
"spacegroup": 14
},
{
"id": "mp-1247112",
"created_at": "2022-09-04T14:41:05.075922Z",
"structure_string": "Mg14 Sn2 N12\n1.0\n0.000000 -5.613369 0.000000\n-5.326544 -2.806684 -6.105241\n5.326545 -2.806685 -6.105241\nMg Sn N\n14 2 12\ndirect\n0.257552 0.970359 0.029641 Mg\n0.742448 0.029641 0.970359 Mg\n0.242448 0.470359 0.529641 Mg\n0.757552 0.529641 0.470359 Mg\n0.628125 0.141927 0.637910 Mg\n0.592038 0.637910 0.141927 Mg\n0.871875 0.862090 0.358073 Mg\n0.907962 0.358073 0.862090 Mg\n0.371875 0.858073 0.362090 Mg\n0.407962 0.362090 0.858073 Mg\n0.128125 0.137910 0.641927 Mg\n0.092038 0.641927 0.137910 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.750000 0.250000 0.250000 Sn\n0.250000 0.750000 0.750000 Sn\n0.078883 0.050673 0.271462 N\n0.598981 0.271462 0.050673 N\n0.421117 0.228538 0.449327 N\n0.901019 0.449327 0.228538 N\n0.921117 0.949327 0.728538 N\n0.401019 0.728538 0.949327 N\n0.578883 0.771462 0.550673 N\n0.098981 0.550673 0.771462 N\n0.775085 0.338419 0.661581 N\n0.224915 0.661581 0.338419 N\n0.724915 0.838419 0.161581 N\n0.275085 0.161581 0.838419 N\n",
"nsites": 28,
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"elements": [
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"N"
],
"chemical_system": "Mg-N-Sn",
"density": 3.3919721685988686,
"density_atomic": 0.07669306103999177,
"volume": 365.09169956587516,
"volume_molar": 7.8522628753333255,
"formula_full": "Mg14 Sn2 N12",
"formula_reduced": "Mg7SnN6",
"formula_anonymous": "AB6C7",
"energy": -148.56859957999998,
"energy_per_atom": -5.306021413571428,
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"energy_uncorrected": -144.23659958,
"band_gap": 1.008,
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"updated_at": "2021-11-28T01:35:11.903000Z",
"spacegroup": 72
},
{
"id": "mp-1079543",
"created_at": "2022-09-04T14:41:04.160282Z",
"structure_string": "Pb4 S4\n1.0\n5.573599 -5.689818 0.000000\n5.573599 5.689818 0.000000\n0.000000 0.000000 4.069928\nPb S\n4 4\ndirect\n0.663112 0.339149 0.000000 Pb\n0.339149 0.663112 0.000000 Pb\n0.137387 0.137387 0.500000 Pb\n0.823731 0.823731 0.000000 Pb\n0.774822 0.117852 0.500000 S\n0.117852 0.774822 0.500000 S\n0.310896 0.310896 0.000000 S\n0.637251 0.637251 0.500000 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pb-S",
"density": 6.156550503738952,
"density_atomic": 0.030991255505299495,
"volume": 258.1373316299497,
"volume_molar": 19.431741831079464,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -36.36237587,
"energy_per_atom": -4.54529698375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.729000Z",
"spacegroup": 38
},
{
"id": "mp-1026403",
"created_at": "2022-09-04T14:41:04.160453Z",
"structure_string": "Mg14 Sn1 Mo1\n1.0\n6.257350 0.000000 0.000000\n-3.128675 5.419024 -0.000000\n-0.000000 -0.000000 10.211744\nMg Sn Mo\n14 1 1\ndirect\n0.166267 0.833133 0.125000 Mg\n0.166516 0.833257 0.625000 Mg\n0.666867 0.333733 0.125000 Mg\n0.666743 0.333484 0.625000 Mg\n0.666867 0.833133 0.125000 Mg\n0.666743 0.833257 0.625000 Mg\n0.328244 0.171756 0.384150 Mg\n0.328244 0.171756 0.865850 Mg\n0.328244 0.656488 0.384150 Mg\n0.328244 0.656488 0.865850 Mg\n0.843512 0.171756 0.384150 Mg\n0.843512 0.171756 0.865850 Mg\n0.833333 0.666667 0.376681 Mg\n0.833333 0.666667 0.873319 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
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"elements": [
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"Sn",
"Mo"
],
"chemical_system": "Mg-Mo-Sn",
"density": 2.6611419070080533,
"density_atomic": 0.046207081819002356,
"volume": 346.2672683523612,
"volume_molar": 13.032938941241328,
"formula_full": "Mg14 Sn1 Mo1",
"formula_reduced": "Mg14SnMo",
"formula_anonymous": "ABC14",
"energy": -36.25853246,
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"updated_at": "2021-11-28T01:35:08.594000Z",
"spacegroup": 187
},
{
"id": "mp-1246682",
"created_at": "2022-09-04T14:41:05.452129Z",
"structure_string": "Mg2 Al3 Mo1 S8\n1.0\n6.271099 -0.000054 3.620775\n2.090372 6.026790 3.620683\n0.000080 -0.000060 7.241413\nMg Al Mo S\n2 3 1 8\ndirect\n0.873827 0.878517 0.873832 Mg\n0.126176 0.121484 0.126167 Mg\n0.500001 0.500010 0.499988 Al\n0.500001 0.499994 0.000000 Al\n0.999999 0.499993 0.500010 Al\n0.500000 0.999999 0.500004 Mo\n0.741765 0.730435 0.741773 S\n0.258216 0.269578 0.713989 S\n0.261979 0.714068 0.261981 S\n0.713989 0.269580 0.258211 S\n0.738017 0.285932 0.738012 S\n0.286012 0.730418 0.741787 S\n0.258234 0.269560 0.258236 S\n0.741788 0.730427 0.286012 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Al",
"Mo",
"S"
],
"chemical_system": "Al-Mg-Mo-S",
"density": 2.9245314994833227,
"density_atomic": 0.05115346233499056,
"volume": 273.68626405613924,
"volume_molar": 11.772694330175709,
"formula_full": "Mg2 Al3 Mo1 S8",
"formula_reduced": "Mg2Al3MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -76.94584647,
"energy_per_atom": -5.496131890714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.178000Z",
"spacegroup": 166
},
{
"id": "mp-1518827",
"created_at": "2022-09-04T14:41:05.015080Z",
"structure_string": "Ba2 Ca2 Tb2 Bi2 O12\n1.0\n6.005138 -0.007686 0.013338\n-0.004744 6.082180 -0.004362\n0.022115 -0.003369 8.569396\nBa Ca Tb Bi O\n2 2 2 2 12\ndirect\n0.994337 0.033735 0.250398 Ba\n0.005663 0.966265 0.749602 Ba\n0.510028 0.539513 0.252062 Ca\n0.489972 0.460487 0.747938 Ca\n0.500000 0.000000 -0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.203980 0.218433 0.962317 O\n0.309308 0.707409 0.559155 O\n0.796020 0.781567 0.037683 O\n0.690692 0.292591 0.440845 O\n0.288286 0.695662 0.936668 O\n0.215745 0.204893 0.531045 O\n0.711714 0.304338 0.063332 O\n0.784255 0.795107 0.468955 O\n0.433141 0.934354 0.257727 O\n0.111333 0.496716 0.241509 O\n0.566859 0.065646 0.742273 O\n0.888667 0.503284 0.758491 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Tb",
"density": 6.804805960771367,
"density_atomic": 0.06389995707113799,
"volume": 312.9892556537178,
"volume_molar": 9.424326769571572,
"formula_full": "Ba2 Ca2 Tb2 Bi2 O12",
"formula_reduced": "BaCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -140.33518097,
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"updated_at": "2021-11-28T01:35:14.350000Z",
"spacegroup": 2
},
{
"id": "mp-1234888",
"created_at": "2022-09-04T14:41:04.179469Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.233546 3.342018 4.715954\n4.902456 -1.741055 5.032124\n4.135003 1.800686 -5.600336\nMg Al H O\n1 4 12 12\ndirect\n0.593037 0.582964 0.992131 Mg\n0.477417 0.824101 0.306163 Al\n0.486864 0.141483 0.658331 Al\n0.982450 0.653542 0.643384 Al\n0.012073 0.296606 0.342948 Al\n0.970045 0.969307 0.541516 H\n0.947246 0.927627 0.217822 H\n0.773049 0.764858 0.978150 H\n0.448281 0.456392 0.272504 H\n0.145627 0.674667 0.422365 H\n0.867789 0.294006 0.575966 H\n0.280508 0.107973 0.182330 H\n0.609379 0.819638 0.744701 H\n0.472186 0.913205 0.976011 H\n0.460603 0.201803 0.000300 H\n0.974758 0.375991 0.994681 H\n0.938079 0.711787 0.968822 H\n0.891976 0.895542 0.584532 O\n0.076723 0.054000 0.399273 O\n0.409647 0.379840 0.637716 O\n0.564380 0.567247 0.305717 O\n0.991625 0.584168 0.368618 O\n0.996547 0.385304 0.601208 O\n0.461560 0.091738 0.357646 O\n0.476629 0.864511 0.572144 O\n0.402137 0.787675 0.972022 O\n0.586848 0.156091 0.002257 O\n0.913592 0.254404 0.998866 O\n0.072628 0.680127 0.967272 O\n",
"nsites": 29,
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"elements": [
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"H",
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],
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"density_atomic": 0.12395193908731605,
"volume": 233.96164847063338,
"volume_molar": 4.858448205282046,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -174.30949791,
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"updated_at": "2021-11-28T01:35:10.237000Z",
"spacegroup": 1
},
{
"id": "mp-1193023",
"created_at": "2022-09-04T14:41:04.180708Z",
"structure_string": "Fe2 C8 S4 N6 O10\n1.0\n0.035567 -0.044183 6.451378\n8.627875 0.798988 0.528148\n4.934663 11.910135 1.265394\nFe C S N O\n2 8 4 6 10\ndirect\n0.928266 0.353751 0.976092 Fe\n0.071734 0.646249 0.023908 Fe\n0.632597 0.284184 0.690686 C\n0.367403 0.715816 0.309314 C\n0.655536 0.205403 0.628469 C\n0.344464 0.794597 0.371531 C\n0.637684 0.268173 0.796089 C\n0.362316 0.731827 0.203911 C\n0.740343 0.985548 0.560967 C\n0.259657 0.014452 0.439033 C\n0.946817 0.655099 0.854547 S\n0.053183 0.344901 0.145453 S\n0.231712 0.652861 0.735701 S\n0.768288 0.347139 0.264299 S\n0.660262 0.276475 0.012495 N\n0.339738 0.723525 0.987505 N\n0.061299 0.217814 0.912883 N\n0.938701 0.782186 0.087117 N\n0.693308 0.107619 0.581814 N\n0.306692 0.892381 0.418186 N\n0.140158 0.603947 0.657450 O\n0.859842 0.396053 0.342550 O\n0.300020 0.831860 0.686232 O\n0.699980 0.168140 0.313768 O\n0.368178 0.520015 0.819287 O\n0.631822 0.479985 0.180713 O\n0.486001 0.242618 0.039926 O\n0.513999 0.757382 0.960074 O\n0.153332 0.136640 0.871823 O\n0.846668 0.863360 0.128177 O\n",
"nsites": 30,
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"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-S",
"density": 1.5105166422587222,
"density_atomic": 0.047045427170048296,
"volume": 637.681530482513,
"volume_molar": 12.800693122059746,
"formula_full": "Fe2 C8 S4 N6 O10",
"formula_reduced": "FeC4S2N3O5",
"formula_anonymous": "AB2C3D4E5",
"energy": -203.53530878,
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"updated_at": "2021-11-28T01:35:13.367000Z",
"spacegroup": 2
},
{
"id": "mp-1217294",
"created_at": "2022-09-04T14:41:02.799376Z",
"structure_string": "Th2 Cu1 Si3\n1.0\n2.073300 -3.591062 0.000000\n2.073300 3.591062 0.000000\n0.000000 0.000000 8.148380\nTh Cu Si\n2 1 3\ndirect\n0.333333 0.666667 0.254446 Th\n0.333333 0.666667 0.745554 Th\n0.666667 0.333333 0.000000 Cu\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.37390549296534,
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"volume": 121.3350632367235,
"volume_molar": 12.178280498917502,
"formula_full": "Th2 Cu1 Si3",
"formula_reduced": "Th2CuSi3",
"formula_anonymous": "AB2C3",
"energy": -39.15410571,
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"updated_at": "2021-11-28T01:35:25.122000Z",
"spacegroup": 187
},
{
"id": "mp-1075617",
"created_at": "2022-09-04T14:41:04.190902Z",
"structure_string": "Mg10 Si18\n1.0\n12.526047 0.695177 3.263813\n-0.376528 6.861182 3.320448\n-0.190283 0.130602 5.839437\nMg Si\n10 18\ndirect\n0.711726 0.067943 0.979727 Mg\n0.422402 0.021802 0.182415 Mg\n0.568441 0.378174 0.620314 Mg\n0.378582 0.549290 0.352265 Mg\n0.560027 0.358936 0.125469 Mg\n0.452087 0.744342 0.741819 Mg\n0.071775 0.882229 0.238456 Mg\n0.855268 0.822201 0.629735 Mg\n0.029900 0.444899 0.059322 Mg\n0.878437 0.756424 0.166282 Mg\n0.225975 0.600432 0.070907 Si\n0.968187 0.479861 0.586460 Si\n0.428291 0.131064 0.582810 Si\n0.662892 0.760410 0.467664 Si\n0.230534 0.728054 0.595527 Si\n0.773322 0.220945 0.409376 Si\n0.211143 0.209131 0.109907 Si\n0.741986 0.553057 0.091639 Si\n0.203206 0.106127 0.578751 Si\n0.616988 0.001626 0.643590 Si\n0.903189 0.151267 0.084755 Si\n0.050151 0.889228 0.731515 Si\n0.279379 0.935616 0.979485 Si\n0.752648 0.465617 0.739916 Si\n0.924702 0.161288 0.636312 Si\n0.163431 0.435898 0.570426 Si\n0.574782 0.728606 0.145347 Si\n0.360300 0.415561 0.879649 Si\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.478096183770997,
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"volume": 501.61946395293734,
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"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -107.50252791,
"energy_per_atom": -3.8393759967857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -108.78052791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.286000Z",
"spacegroup": 1
},
{
"id": "mp-1303495",
"created_at": "2022-09-04T14:41:04.210935Z",
"structure_string": "Ca1 La3 Mn4 O12\n1.0\n-0.026936 0.012882 -5.561786\n0.004172 -7.784953 0.017615\n-5.627158 0.003060 -0.026410\nCa La Mn O\n1 3 4 12\ndirect\n0.487349 0.751057 0.458072 Ca\n0.007282 0.750608 0.961449 La\n0.509745 0.248452 0.535425 La\n0.994857 0.249308 0.037159 La\n0.500234 0.503393 0.001616 Mn\n0.000450 0.503566 0.500106 Mn\n0.500073 0.996580 0.000258 Mn\n0.000966 0.995374 0.499023 Mn\n0.576571 0.740844 0.025062 O\n0.909161 0.740410 0.516808 O\n0.428285 0.260163 0.986489 O\n0.081262 0.258838 0.490317 O\n0.222406 0.965561 0.202184 O\n0.207092 0.540516 0.219163 O\n0.274365 0.546622 0.708701 O\n0.273427 0.959126 0.703828 O\n0.789747 0.456728 0.779363 O\n0.775347 0.038858 0.795226 O\n0.730988 0.042284 0.292166 O\n0.730389 0.451713 0.287584 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.919588351986362,
"density_atomic": 0.08208860696401506,
"volume": 243.6391691817519,
"volume_molar": 7.33614685730982,
"formula_full": "Ca1 La3 Mn4 O12",
"formula_reduced": "CaLa3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -170.67028378,
"energy_per_atom": -8.533514189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.75428378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:10.006000Z",
"spacegroup": 1
},
{
"id": "mp-1236059",
"created_at": "2022-09-04T14:41:05.326631Z",
"structure_string": "Li1 Mn2 Fe2 P4 O16\n1.0\n9.934122 -0.000021 0.041398\n-0.000013 5.989515 -0.000029\n0.019788 -0.000024 4.979787\nLi Mn Fe P O\n1 2 2 4 16\ndirect\n0.941806 0.249999 0.935082 Li\n0.217590 0.750001 0.427543 Mn\n0.288677 0.250000 0.920384 Mn\n0.722571 0.749998 0.054516 Fe\n0.762157 0.249988 0.519233 Fe\n0.100496 0.250000 0.407339 P\n0.401804 0.749999 0.907618 P\n0.592302 0.250003 0.072268 P\n0.905545 0.749999 0.619483 P\n0.060038 0.750000 0.652848 O\n0.116447 0.250000 0.718217 O\n0.172634 0.048496 0.269328 O\n0.172634 0.451505 0.269329 O\n0.329597 0.549355 0.765756 O\n0.329597 0.950645 0.765754 O\n0.377946 0.750001 0.214662 O\n0.440158 0.249999 0.148803 O\n0.553184 0.750002 0.851885 O\n0.608187 0.250004 0.770198 O\n0.663991 0.047273 0.213461 O\n0.663990 0.452738 0.213456 O\n0.842995 0.545854 0.776988 O\n0.842995 0.954143 0.776985 O\n0.867189 0.750003 0.323256 O\n0.950472 0.249999 0.335415 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.409637859437847,
"density_atomic": 0.08437529166924006,
"volume": 296.2952720566894,
"volume_molar": 7.137327339391512,
"formula_full": "Li1 Mn2 Fe2 P4 O16",
"formula_reduced": "LiMn2Fe2(PO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -198.01548753,
"energy_per_atom": -7.9206195012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.17548753,
"band_gap": 0.4716999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9956182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.698000Z",
"spacegroup": 6
}
]
}