HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11539",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11537",
"results": [
{
"id": "mp-620609",
"created_at": "2022-09-04T14:47:24.865240Z",
"structure_string": "Ba30 Zr28 Se84\n1.0\n12.323008 -0.033628 29.039084\n5.879419 10.830054 29.039084\n-0.056696 -0.033628 31.545550\nBa Zr Se\n30 28 84\ndirect\n0.715882 0.357559 0.076839 Ba\n0.483656 0.807654 0.156777 Ba\n0.156777 0.483656 0.807654 Ba\n0.516344 0.192346 0.843223 Ba\n0.608512 0.250000 0.891488 Ba\n0.357559 0.076839 0.715882 Ba\n0.142441 0.784118 0.423161 Ba\n0.692346 0.016344 0.343223 Ba\n0.284118 0.642441 0.923161 Ba\n0.192346 0.843223 0.516344 Ba\n0.923161 0.284118 0.642441 Ba\n0.784118 0.423161 0.142441 Ba\n0.343223 0.692346 0.016344 Ba\n0.215882 0.576839 0.857559 Ba\n0.656777 0.307654 0.983656 Ba\n0.807654 0.156777 0.483656 Ba\n0.391488 0.750000 0.108512 Ba\n0.423161 0.142441 0.784118 Ba\n0.076839 0.715882 0.357559 Ba\n0.843223 0.516344 0.192346 Ba\n0.250000 0.891488 0.608512 Ba\n0.576839 0.857559 0.215882 Ba\n0.108512 0.391488 0.750000 Ba\n0.891488 0.608512 0.250000 Ba\n0.857559 0.215882 0.576839 Ba\n0.016344 0.343223 0.692346 Ba\n0.307654 0.983656 0.656777 Ba\n0.983656 0.656777 0.307654 Ba\n0.750000 0.108512 0.391488 Ba\n0.642441 0.923161 0.284118 Ba\n0.139390 0.139390 0.139390 Zr\n0.966415 0.966415 0.966415 Zr\n0.360610 0.360610 0.360610 Zr\n0.175366 0.175366 0.175366 Zr\n0.567981 0.567981 0.567981 Zr\n0.212287 0.212287 0.212287 Zr\n0.396724 0.396724 0.396724 Zr\n0.250000 0.250000 0.250000 Zr\n0.896724 0.896724 0.896724 Zr\n0.824634 0.824634 0.824634 Zr\n0.067981 0.067981 0.067981 Zr\n0.639390 0.639390 0.639390 Zr\n0.787713 0.787713 0.787713 Zr\n0.932019 0.932019 0.932019 Zr\n0.466415 0.466415 0.466415 Zr\n0.324634 0.324634 0.324634 Zr\n0.712287 0.712287 0.712287 Zr\n0.432019 0.432019 0.432019 Zr\n0.675366 0.675366 0.675366 Zr\n0.103276 0.103276 0.103276 Zr\n0.287713 0.287713 0.287713 Zr\n0.533585 0.533585 0.533585 Zr\n0.033585 0.033585 0.033585 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.860610 0.860610 0.860610 Zr\n0.603276 0.603276 0.603276 Zr\n0.750000 0.750000 0.750000 Zr\n0.545751 0.203211 0.388332 Se\n0.034773 0.235085 0.883417 Se\n0.079196 0.382507 0.345771 Se\n0.862508 0.689667 0.527221 Se\n0.388332 0.545751 0.203211 Se\n0.883417 0.034773 0.235085 Se\n0.660788 0.480253 0.308094 Se\n0.611668 0.454249 0.796789 Se\n0.839212 0.191906 0.019747 Se\n0.382507 0.345771 0.079196 Se\n0.111668 0.296789 0.954249 Se\n0.160788 0.808094 0.980253 Se\n0.237081 0.583217 0.423034 Se\n0.616583 0.264915 0.465227 Se\n0.519747 0.691906 0.339212 Se\n0.203211 0.388332 0.545751 Se\n0.583217 0.423034 0.237081 Se\n0.004299 0.664609 0.861062 Se\n0.691906 0.339212 0.519747 Se\n0.689667 0.527221 0.862508 Se\n0.420804 0.154229 0.117493 Se\n0.735085 0.534773 0.383417 Se\n0.495701 0.638938 0.835391 Se\n0.345771 0.079196 0.382507 Se\n0.916783 0.262919 0.076966 Se\n0.117493 0.420804 0.154229 Se\n0.480253 0.308094 0.660788 Se\n0.296789 0.954249 0.111668 Se\n0.116583 0.965227 0.764915 Se\n0.617493 0.654229 0.920804 Se\n0.637492 0.972779 0.810333 Se\n0.191906 0.019747 0.839212 Se\n0.465227 0.616583 0.264915 Se\n0.235085 0.883417 0.034773 Se\n0.339212 0.519747 0.691906 Se\n0.189667 0.362508 0.027221 Se\n0.965227 0.764915 0.116583 Se\n0.808094 0.980253 0.160788 Se\n0.361062 0.164609 0.504299 Se\n0.138938 0.995701 0.335391 Se\n0.664609 0.861062 0.004299 Se\n0.534773 0.383417 0.735085 Se\n0.027221 0.189667 0.362508 Se\n0.923034 0.083217 0.737081 Se\n0.423034 0.237081 0.583217 Se\n0.954249 0.111668 0.296789 Se\n0.472779 0.137492 0.310333 Se\n0.076966 0.916783 0.262919 Se\n0.638938 0.835391 0.495701 Se\n0.019747 0.839212 0.191906 Se\n0.888332 0.703211 0.045751 Se\n0.576966 0.762919 0.416783 Se\n0.504299 0.361062 0.164609 Se\n0.920804 0.617493 0.654229 Se\n0.762919 0.416783 0.576966 Se\n0.262919 0.076966 0.916783 Se\n0.654229 0.920804 0.617493 Se\n0.737081 0.923034 0.083217 Se\n0.045751 0.888332 0.703211 Se\n0.164609 0.504299 0.361062 Se\n0.416783 0.576966 0.762919 Se\n0.154229 0.117493 0.420804 Se\n0.835391 0.495701 0.638938 Se\n0.362508 0.027221 0.189667 Se\n0.796789 0.611668 0.454249 Se\n0.310333 0.472779 0.137492 Se\n0.579196 0.845771 0.882507 Se\n0.810333 0.637492 0.972779 Se\n0.703211 0.045751 0.888332 Se\n0.972779 0.810333 0.637492 Se\n0.083217 0.737081 0.923034 Se\n0.527221 0.862508 0.689667 Se\n0.383417 0.735085 0.534773 Se\n0.335391 0.138938 0.995701 Se\n0.845771 0.882507 0.579196 Se\n0.137492 0.310333 0.472779 Se\n0.264915 0.465227 0.616583 Se\n0.764915 0.116583 0.965227 Se\n0.861062 0.004299 0.664609 Se\n0.454249 0.796789 0.611668 Se\n0.995701 0.335391 0.138938 Se\n0.308094 0.660788 0.480253 Se\n0.882507 0.579196 0.845771 Se\n0.980253 0.160788 0.808094 Se\n",
"nsites": 142,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"Se"
],
"chemical_system": "Ba-Se-Zr",
"density": 5.210848604682659,
"density_atomic": 0.033487029020337275,
"volume": 4240.447843663911,
"volume_molar": 17.983502676044047,
"formula_full": "Ba30 Zr28 Se84",
"formula_reduced": "Ba15(ZrSe3)14",
"formula_anonymous": "A14B15C42",
"energy": -866.27768797,
"energy_per_atom": -6.100547098380281,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -826.62968797,
"band_gap": 0.3033999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.414000Z",
"spacegroup": 167
},
{
"id": "mp-997054",
"created_at": "2022-09-04T14:47:26.666916Z",
"structure_string": "Cu2 Bi2 O4\n1.0\n3.635338 0.000000 0.000000\n0.000000 6.156231 0.000000\n0.000000 2.941894 6.012915\nCu Bi O\n2 2 4\ndirect\n0.750000 0.972522 0.668383 Cu\n0.250000 0.027478 0.331617 Cu\n0.750000 0.567858 0.235378 Bi\n0.250000 0.432142 0.764622 Bi\n0.750000 0.639692 0.804143 O\n0.250000 0.700953 0.411233 O\n0.750000 0.299047 0.588767 O\n0.250000 0.360308 0.195857 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O",
"density": 7.515494512131159,
"density_atomic": 0.05944909104232035,
"volume": 134.56892039451026,
"volume_molar": 10.129912256712194,
"formula_full": "Cu2 Bi2 O4",
"formula_reduced": "CuBiO2",
"formula_anonymous": "ABC2",
"energy": -45.8522302,
"energy_per_atom": -5.731528775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.1042302,
"band_gap": 0.6017999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.899000Z",
"spacegroup": 11
},
{
"id": "mp-1225907",
"created_at": "2022-09-04T14:47:23.762088Z",
"structure_string": "Er4 Lu1 Ni10 B10 C5\n1.0\n3.497881 0.000000 0.000000\n0.000000 -7.009737 10.424477\n-1.748941 -5.253854 -5.209937\nEr Lu Ni B C\n4 1 10 10 5\ndirect\n0.400026 0.400038 0.800051 Er\n0.800207 0.800219 0.600414 Er\n0.199793 0.199781 0.399586 Er\n0.599974 0.599962 0.199949 Er\n0.000000 0.000000 0.000000 Lu\n0.800011 0.549886 0.600022 Ni\n0.599936 0.349685 0.199872 Ni\n0.400079 0.149707 0.800158 Ni\n0.199890 0.949866 0.399779 Ni\n0.000053 0.750196 0.000106 Ni\n0.199989 0.450114 0.399978 Ni\n0.999947 0.249804 0.999894 Ni\n0.800110 0.050134 0.600221 Ni\n0.599921 0.850293 0.199842 Ni\n0.400064 0.650315 0.800128 Ni\n0.743022 0.385436 0.486044 B\n0.542950 0.185361 0.085901 B\n0.343198 0.985469 0.686397 B\n0.143134 0.785460 0.286268 B\n0.943032 0.585458 0.886063 B\n0.256978 0.614564 0.513956 B\n0.056968 0.414542 0.113937 B\n0.856866 0.214540 0.713732 B\n0.656802 0.014531 0.313603 B\n0.457050 0.814639 0.914099 B\n0.799965 0.299981 0.599931 C\n0.598684 0.098734 0.197368 C\n0.401316 0.901266 0.802632 C\n0.200035 0.700019 0.400069 C\n0.000000 0.500000 0.000000 C\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Er",
"Lu",
"Ni",
"B",
"C"
],
"chemical_system": "B-C-Er-Lu-Ni",
"density": 8.315751962543025,
"density_atomic": 0.09395024676870488,
"volume": 319.31794786933006,
"volume_molar": 6.40992543087816,
"formula_full": "Er4 Lu1 Ni10 B10 C5",
"formula_reduced": "Er4LuNi10(B2C)5",
"formula_anonymous": "AB4C5D10E10",
"energy": -208.90964759,
"energy_per_atom": -6.963654919666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.90964759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.708000Z",
"spacegroup": 12
},
{
"id": "mp-1217241",
"created_at": "2022-09-04T14:47:24.078238Z",
"structure_string": "Ti5 In1 S8\n1.0\n1.704965 8.944775 0.000000\n-1.704965 8.944775 0.000000\n0.000000 2.178063 8.588265\nTi In S\n5 1 8\ndirect\n0.793143 0.793143 0.847567 Ti\n0.207527 0.207527 0.152918 Ti\n0.499527 0.499527 0.498861 Ti\n0.160215 0.160215 0.505361 Ti\n0.841128 0.841128 0.493501 Ti\n0.012001 0.012001 0.977763 In\n0.259283 0.259283 0.665669 S\n0.740978 0.740978 0.333963 S\n0.924543 0.924543 0.668539 S\n0.075827 0.075827 0.331277 S\n0.587537 0.587537 0.675060 S\n0.412030 0.412030 0.325014 S\n0.662415 0.662415 0.000944 S\n0.337097 0.337097 0.998664 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"In",
"S"
],
"chemical_system": "In-S-Ti",
"density": 3.871127675275196,
"density_atomic": 0.05344507793187701,
"volume": 261.9511569960642,
"volume_molar": 11.267905283393981,
"formula_full": "Ti5 In1 S8",
"formula_reduced": "Ti5InS8",
"formula_anonymous": "AB5C8",
"energy": -97.52678675,
"energy_per_atom": -6.966199053571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.50278675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7115883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.939000Z",
"spacegroup": 8
},
{
"id": "mp-1246502",
"created_at": "2022-09-04T14:47:24.873061Z",
"structure_string": "Li12 Re4 N8\n1.0\n7.582108 -0.011020 0.014840\n-3.410017 6.342067 0.000000\n-8.344181 -4.486519 6.041568\nLi Re N\n12 4 8\ndirect\n0.000000 0.500000 0.367989 Li\n0.000000 0.000000 0.882011 Li\n0.000000 0.500000 0.132011 Li\n0.000000 0.000000 0.117989 Li\n0.511935 0.500000 0.505968 Li\n0.488065 0.500000 0.994032 Li\n0.511935 0.000000 0.255968 Li\n0.488065 0.000000 0.744032 Li\n0.488065 0.988065 0.994032 Li\n0.511935 0.011935 0.505968 Li\n0.488065 0.488065 0.744032 Li\n0.511935 0.511935 0.255968 Li\n0.000000 0.500000 0.633894 Re\n0.000000 0.000000 0.616106 Re\n0.000000 0.500000 0.866106 Re\n0.000000 0.000000 0.383894 Re\n0.546088 0.273044 0.336716 N\n0.453912 0.726956 0.790630 N\n0.546088 0.773044 0.459370 N\n0.453912 0.226956 0.913284 N\n0.000000 0.726956 0.936327 N\n0.000000 0.273044 0.936327 N\n0.000000 0.226956 0.313673 N\n0.000000 0.773044 0.313673 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Re",
"N"
],
"chemical_system": "Li-N-Re",
"density": 5.359376648546609,
"density_atomic": 0.08238883689027196,
"volume": 291.30159989955865,
"volume_molar": 7.309413492534767,
"formula_full": "Li12 Re4 N8",
"formula_reduced": "Li3ReN2",
"formula_anonymous": "AB2C3",
"energy": -150.17168767,
"energy_per_atom": -6.257153652916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.28368767,
"band_gap": 0.0922999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.770000Z",
"spacegroup": 141
},
{
"id": "mp-1181674",
"created_at": "2022-09-04T14:47:24.877704Z",
"structure_string": "K4 Zn8 P8 O42\n1.0\n9.231201 0.000000 0.000000\n-4.602461 8.328026 0.000000\n-3.008209 -2.236752 13.168516\nK Zn P O\n4 8 8 42\ndirect\n0.336096 0.077251 0.681495 K\n0.663904 0.922749 0.318505 K\n0.361283 0.396995 0.120905 K\n0.638717 0.603005 0.879095 K\n0.597678 0.427171 0.479750 Zn\n0.402322 0.572829 0.520250 Zn\n0.014668 0.258656 0.257209 Zn\n0.985332 0.741344 0.742791 Zn\n0.750618 0.039853 0.964431 Zn\n0.249382 0.960147 0.035569 Zn\n0.983504 0.166153 0.642488 Zn\n0.016496 0.833847 0.357512 Zn\n0.176460 0.199317 0.462529 P\n0.823540 0.800683 0.537471 P\n0.659162 0.224820 0.117585 P\n0.340838 0.775180 0.882415 P\n0.037868 0.054748 0.860665 P\n0.962132 0.945252 0.139335 P\n0.771030 0.343611 0.679653 P\n0.228970 0.656389 0.320347 P\n0.341238 0.350230 0.446591 O\n0.658762 0.649770 0.553409 O\n0.178558 0.235745 0.576401 O\n0.821442 0.764255 0.423599 O\n0.188838 0.044700 0.448601 O\n0.811162 0.955300 0.551399 O\n0.016033 0.187596 0.390656 O\n0.983967 0.812404 0.609344 O\n0.682463 0.398085 0.129926 O\n0.317537 0.601915 0.870074 O\n0.774833 0.196307 0.203604 O\n0.225167 0.803693 0.796396 O\n0.677786 0.181669 0.013289 O\n0.322214 0.818331 0.986711 O\n0.472210 0.129668 0.128661 O\n0.527790 0.870332 0.871339 O\n0.098252 0.132681 0.769718 O\n0.901748 0.867319 0.230282 O\n0.934015 0.120035 0.899443 O\n0.065985 0.879965 0.100557 O\n0.207281 0.108943 0.948842 O\n0.792719 0.891057 0.051158 O\n0.932684 0.865435 0.833979 O\n0.067316 0.134565 0.166021 O\n0.828172 0.512650 0.737079 O\n0.171828 0.487350 0.262921 O\n0.633972 0.304534 0.576883 O\n0.366028 0.695466 0.423117 O\n0.684447 0.215834 0.745040 O\n0.315553 0.784166 0.254960 O\n0.923108 0.331817 0.659010 O\n0.076892 0.668183 0.340990 O\n0.754460 0.300027 0.389870 O\n0.245540 0.699973 0.610130 O\n0.624561 0.506564 0.353544 O\n0.375439 0.493436 0.646456 O\n0.393220 0.818806 0.636546 O\n0.606780 0.181194 0.363454 O\n0.032055 0.458945 0.990754 O\n0.967945 0.541055 0.009246 O\n0.423770 0.246184 0.880831 O\n0.576230 0.753816 0.119169 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"K",
"Zn",
"P",
"O"
],
"chemical_system": "K-O-P-Zn",
"density": 2.6234769069939707,
"density_atomic": 0.061242734527060416,
"volume": 1012.3649846596086,
"volume_molar": 9.833232964702265,
"formula_full": "K4 Zn8 P8 O42",
"formula_reduced": "K2Zn4P4O21",
"formula_anonymous": "A2B4C4D21",
"energy": -359.53522998,
"energy_per_atom": -5.798955322258064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.77322998,
"band_gap": 0.0147000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.817000Z",
"spacegroup": 2
},
{
"id": "mp-1247187",
"created_at": "2022-09-04T14:47:24.884562Z",
"structure_string": "Mg2 Ti2 Mo2 S8\n1.0\n6.252369 0.000338 3.610479\n2.104665 6.039744 3.575471\n-0.060997 -0.086031 7.326615\nMg Ti Mo S\n2 2 2 8\ndirect\n0.871566 0.878416 0.878416 Mg\n0.128434 0.121594 0.121584 Mg\n0.499998 0.500016 0.499977 Ti\n1.000000 0.499988 0.500015 Ti\n0.500003 0.499997 0.000003 Mo\n0.499998 0.999994 0.500003 Mo\n0.739465 0.740197 0.740198 S\n0.256943 0.263803 0.722250 S\n0.256941 0.722261 0.263792 S\n0.719845 0.259796 0.259790 S\n0.743046 0.277744 0.736200 S\n0.280159 0.740189 0.740214 S\n0.260534 0.259800 0.259810 S\n0.743073 0.736198 0.277749 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S-Ti",
"density": 3.524490891293379,
"density_atomic": 0.05013120734559622,
"volume": 279.26716193939484,
"volume_molar": 12.012758277462503,
"formula_full": "Mg2 Ti2 Mo2 S8",
"formula_reduced": "MgTiMoS4",
"formula_anonymous": "ABCD4",
"energy": -91.37435498,
"energy_per_atom": -6.526739641428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.35035498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9706513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.914000Z",
"spacegroup": 74
},
{
"id": "mp-799387",
"created_at": "2022-09-04T14:47:24.942481Z",
"structure_string": "Li4 Fe3 Te1 O8\n1.0\n5.994680 0.000000 0.000000\n-0.322383 6.641195 0.000000\n-0.058139 -0.044927 4.991251\nLi Fe Te O\n4 3 1 8\ndirect\n0.605377 0.973361 0.094335 Li\n0.135529 0.507319 0.418180 Li\n0.883697 0.984567 0.546903 Li\n0.373037 0.503556 0.911387 Li\n0.148400 0.966266 0.093932 Fe\n0.618948 0.510273 0.422477 Fe\n0.374290 0.002862 0.590875 Fe\n0.862879 0.434206 0.913414 Te\n0.124181 0.402649 0.077705 O\n0.615180 0.407090 0.117065 O\n0.137887 0.906949 0.418903 O\n0.606592 0.893483 0.427697 O\n0.396281 0.391038 0.586143 O\n0.877181 0.422922 0.558156 O\n0.370024 0.900306 0.893098 O\n0.870518 0.819553 0.929729 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-Li-O-Te",
"density": 3.7679236907633578,
"density_atomic": 0.08051899304646515,
"volume": 198.71088043496607,
"volume_molar": 7.479155578268098,
"formula_full": "Li4 Fe3 Te1 O8",
"formula_reduced": "Li4Fe3TeO8",
"formula_anonymous": "AB3C4D8",
"energy": -93.15037681,
"energy_per_atom": -5.821898550625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.88637681,
"band_gap": 0.3275000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.216000Z",
"spacegroup": 1
},
{
"id": "mp-1182902",
"created_at": "2022-09-04T14:47:23.779223Z",
"structure_string": "Al2 F6\n1.0\n3.628018 0.000000 0.000000\n0.223884 5.188453 0.000000\n0.174539 2.402588 5.339165\nAl F\n2 6\ndirect\n0.000132 0.360115 0.266053 Al\n0.999868 0.639885 0.733947 Al\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.499580 0.644948 0.729146 F\n0.500420 0.355052 0.270854 F\n0.981275 0.721036 0.009652 F\n0.018725 0.278964 0.990348 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.7749648366108435,
"density_atomic": 0.07959931392483208,
"volume": 100.50337880493078,
"volume_molar": 7.565568675236172,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.59059097,
"energy_per_atom": -6.19882387125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.81859097,
"band_gap": 7.4904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.348000Z",
"spacegroup": 2
},
{
"id": "mp-1186220",
"created_at": "2022-09-04T14:47:23.780692Z",
"structure_string": "Nb1 Fe1 O3\n1.0\n4.003642 0.000000 0.000000\n0.000000 4.003642 0.000000\n0.000000 0.000000 4.003642\nNb Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Nb-O",
"density": 5.090930893481664,
"density_atomic": 0.07791198957216074,
"volume": 64.17497521827609,
"volume_molar": 7.729414680679406,
"formula_full": "Nb1 Fe1 O3",
"formula_reduced": "NbFeO3",
"formula_anonymous": "ABC3",
"energy": -42.96972964,
"energy_per_atom": -8.593945928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.65272964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1422007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.063000Z",
"spacegroup": 221
},
{
"id": "mp-1206843",
"created_at": "2022-09-04T14:47:23.795480Z",
"structure_string": "Lu1 H1 Se1\n1.0\n1.878540 -3.253727 0.000000\n1.878540 3.253727 0.000000\n0.000000 0.000000 3.841030\nLu H Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.333333 0.666667 0.000000 H\n0.666667 0.333333 0.500000 Se\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Lu",
"H",
"Se"
],
"chemical_system": "H-Lu-Se",
"density": 9.01569489377142,
"density_atomic": 0.06389134072983584,
"volume": 46.954719774710675,
"volume_molar": 9.42559772765544,
"formula_full": "Lu1 H1 Se1",
"formula_reduced": "LuHSe",
"formula_anonymous": "ABC",
"energy": -16.19558065,
"energy_per_atom": -5.398526883333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.54458065,
"band_gap": 1.4615,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.307000Z",
"spacegroup": 187
},
{
"id": "mp-1023608",
"created_at": "2022-09-04T14:47:23.803583Z",
"structure_string": "Mg15 Ti1\n1.0\n3.191362 -5.527602 0.000000\n3.191362 5.527602 0.000000\n0.000000 0.000000 10.144194\nMg Ti\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.002874 0.501437 0.500000 Mg\n0.000177 0.500089 0.000000 Mg\n0.498563 0.501437 0.500000 Mg\n0.499911 0.500089 0.000000 Mg\n0.498563 0.997126 0.500000 Mg\n0.499911 0.999823 0.000000 Mg\n0.163500 0.327001 0.253590 Mg\n0.163500 0.327001 0.746410 Mg\n0.163500 0.836500 0.253590 Mg\n0.163500 0.836500 0.746410 Mg\n0.672999 0.836500 0.253590 Mg\n0.672999 0.836500 0.746410 Mg\n0.666667 0.333333 0.250443 Mg\n0.666667 0.333333 0.749557 Mg\n0.000000 0.000000 0.500000 Ti\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 1.9136019504438653,
"density_atomic": 0.04470536097939955,
"volume": 357.89891076761194,
"volume_molar": 13.470735115582743,
"formula_full": "Mg15 Ti1",
"formula_reduced": "Mg15Ti",
"formula_anonymous": "AB15",
"energy": -31.1429572,
"energy_per_atom": -1.946434825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.1429572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7694763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.863000Z",
"spacegroup": 187
}
]
}