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=density_atomic&page=10374",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10372",
"results": [
{
"id": "mp-1221077",
"created_at": "2022-09-04T14:47:13.319196Z",
"structure_string": "Na2 Ca2 Mg2 Cr2 Si8 O24\n1.0\n-4.694881 4.468320 1.400970\n-4.694880 -4.468321 1.400975\n-0.031759 -0.000006 10.670712\nNa Ca Mg Cr Si O\n2 2 2 2 8 24\ndirect\n0.701289 0.298729 0.375017 Na\n0.701270 0.298707 0.874989 Na\n0.302101 0.697898 0.125003 Ca\n0.302125 0.697870 0.625001 Ca\n0.091503 0.908486 0.374985 Mg\n0.091512 0.908496 0.875001 Mg\n0.905758 0.094274 0.624981 Cr\n0.905458 0.094560 0.125004 Cr\n0.619738 0.804128 0.363725 Si\n0.619746 0.804121 0.863716 Si\n0.195869 0.380238 0.386275 Si\n0.195861 0.380261 0.886287 Si\n0.382190 0.198061 0.132780 Si\n0.382203 0.198019 0.632791 Si\n0.801950 0.617828 0.117214 Si\n0.801975 0.617799 0.617211 Si\n0.802837 0.968615 0.314857 O\n0.802867 0.968577 0.814863 O\n0.031413 0.197113 0.435157 O\n0.031381 0.197157 0.935145 O\n0.198167 0.032588 0.174860 O\n0.198229 0.032502 0.674884 O\n0.967444 0.801804 0.075143 O\n0.967497 0.801770 0.575122 O\n0.629641 0.662516 0.249635 O\n0.629666 0.662493 0.749634 O\n0.337487 0.370349 0.000369 O\n0.337496 0.370338 0.500364 O\n0.359719 0.336107 0.248824 O\n0.359672 0.336063 0.748834 O\n0.663919 0.640311 0.001175 O\n0.663927 0.640321 0.501169 O\n0.385877 0.886901 0.408112 O\n0.385900 0.886902 0.908112 O\n0.113045 0.614067 0.341873 O\n0.113095 0.614111 0.841892 O\n0.615201 0.105151 0.095790 O\n0.615188 0.105130 0.595851 O\n0.894924 0.384818 0.154194 O\n0.894863 0.384815 0.654161 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 3.2943197001557234,
"density_atomic": 0.08942390303793184,
"volume": 447.30769560609315,
"volume_molar": 6.734374764927817,
"formula_full": "Na2 Ca2 Mg2 Cr2 Si8 O24",
"formula_reduced": "NaCaMgCr(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -316.21153223,
"energy_per_atom": -7.90528830575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.72553223,
"band_gap": 3.5919000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.403000Z",
"spacegroup": 5
},
{
"id": "mp-1033435",
"created_at": "2022-09-04T14:40:16.884016Z",
"structure_string": "Sr1 Mg6 Cr1 O8\n1.0\n8.720591 0.000000 0.000000\n0.000000 4.529595 0.000000\n0.000000 0.000000 4.529595\nSr Mg Cr O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260302 0.000000 0.500000 Mg\n0.739698 -0.000000 0.500000 Mg\n0.260302 0.500000 -0.000000 Mg\n0.739698 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Cr\n0.270516 0.000000 0.000000 O\n0.729484 -0.000000 -0.000000 O\n0.251872 0.500000 0.500000 O\n0.748128 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Sr",
"density": 3.837057359354907,
"density_atomic": 0.08942425260452515,
"volume": 178.92237881773863,
"volume_molar": 6.7343484397154025,
"formula_full": "Sr1 Mg6 Cr1 O8",
"formula_reduced": "SrMg6CrO8",
"formula_anonymous": "ABC6D8",
"energy": -103.94074424,
"energy_per_atom": -6.496296515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.44574424,
"band_gap": 1.0288999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9305496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.713000Z",
"spacegroup": 123
},
{
"id": "mp-1195443",
"created_at": "2022-09-04T14:45:14.107138Z",
"structure_string": "Li4 Mn16 O32\n1.0\n8.346684 0.000000 0.000000\n0.000000 8.346684 0.000000\n0.000000 0.000000 8.346684\nLi Mn O\n4 16 32\ndirect\n0.495149 0.995149 0.504851 Li\n0.995149 0.504851 0.495149 Li\n0.504851 0.495149 0.995149 Li\n0.004851 0.004851 0.004851 Li\n0.876667 0.376667 0.123333 Mn\n0.376667 0.123333 0.876667 Mn\n0.123333 0.876667 0.376667 Mn\n0.623333 0.623333 0.623333 Mn\n0.628254 0.873658 0.881092 Mn\n0.118908 0.128254 0.626342 Mn\n0.373658 0.618908 0.371746 Mn\n0.128254 0.626342 0.118908 Mn\n0.618908 0.371746 0.373658 Mn\n0.873658 0.881092 0.628254 Mn\n0.371746 0.373658 0.618908 Mn\n0.881092 0.628254 0.873658 Mn\n0.626342 0.118908 0.128254 Mn\n0.871746 0.126342 0.381092 Mn\n0.381092 0.871746 0.126342 Mn\n0.126342 0.381092 0.871746 Mn\n0.114212 0.614212 0.885788 O\n0.614212 0.885788 0.114212 O\n0.885788 0.114212 0.614212 O\n0.385788 0.385788 0.385788 O\n0.366677 0.853898 0.360359 O\n0.639641 0.866677 0.646102 O\n0.353898 0.139641 0.633323 O\n0.866677 0.646102 0.639641 O\n0.139641 0.633323 0.353898 O\n0.853898 0.360359 0.366677 O\n0.633323 0.353898 0.139641 O\n0.360359 0.366677 0.853898 O\n0.646102 0.639641 0.866677 O\n0.133323 0.146102 0.860359 O\n0.860359 0.133323 0.146102 O\n0.146102 0.860359 0.133323 O\n0.636057 0.136057 0.363943 O\n0.136057 0.363943 0.636057 O\n0.363943 0.636057 0.136057 O\n0.863943 0.863943 0.863943 O\n0.103740 0.897579 0.618012 O\n0.381988 0.603740 0.602421 O\n0.397579 0.881988 0.896260 O\n0.603740 0.602421 0.381988 O\n0.881988 0.896260 0.397579 O\n0.897579 0.618012 0.103740 O\n0.896260 0.397579 0.881988 O\n0.618012 0.103740 0.897579 O\n0.602421 0.381988 0.603740 O\n0.396260 0.102421 0.118012 O\n0.118012 0.396260 0.102421 O\n0.102421 0.118012 0.396260 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.051484058255047,
"density_atomic": 0.0894255105915267,
"volume": 581.4895509797306,
"volume_molar": 6.734253704748333,
"formula_full": "Li4 Mn16 O32",
"formula_reduced": "LiMn4O8",
"formula_anonymous": "AB4C8",
"energy": -411.99665413,
"energy_per_atom": -7.9230125794230775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.32465413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0037498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.392000Z",
"spacegroup": 198
},
{
"id": "mp-1218689",
"created_at": "2022-09-04T14:43:37.900514Z",
"structure_string": "Sr2 V11 Ni1 O22\n1.0\n2.982158 -5.102936 0.000000\n2.982158 5.102936 0.000000\n0.000000 0.000000 13.226955\nSr V Ni O\n2 11 1 22\ndirect\n0.334442 0.665558 0.000000 Sr\n0.664520 0.335480 0.500000 Sr\n0.000136 0.501656 0.249137 V\n0.497403 0.502597 0.251435 V\n0.498344 0.999864 0.249137 V\n0.000136 0.501656 0.750863 V\n0.497403 0.502597 0.748565 V\n0.498344 0.999864 0.750863 V\n0.003179 0.996821 0.106926 V\n0.994932 0.005068 0.399001 V\n0.994932 0.005068 0.600999 V\n0.003179 0.996821 0.893074 V\n0.668858 0.331142 0.000000 V\n0.333925 0.666075 0.500000 Ni\n0.339397 0.660603 0.665184 O\n0.662079 0.337921 0.839478 O\n0.662079 0.337921 0.160522 O\n0.339397 0.660603 0.334816 O\n0.647546 0.818605 0.168738 O\n0.175449 0.824551 0.166846 O\n0.181395 0.352454 0.168738 O\n0.347178 0.178129 0.331647 O\n0.833168 0.166832 0.333432 O\n0.821871 0.652822 0.331647 O\n0.347178 0.178129 0.668353 O\n0.833168 0.166832 0.666568 O\n0.821871 0.652822 0.668353 O\n0.647546 0.818605 0.831262 O\n0.175449 0.824551 0.833154 O\n0.181395 0.352454 0.831262 O\n0.711420 0.853406 0.500000 O\n0.140996 0.859004 0.500000 O\n0.146594 0.288580 0.500000 O\n0.308276 0.159316 0.000000 O\n0.846128 0.153872 0.000000 O\n0.840684 0.691724 0.000000 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"V",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-V",
"density": 4.728222655136822,
"density_atomic": 0.08942559905588382,
"volume": 402.5692908973737,
"volume_molar": 6.734247042881587,
"formula_full": "Sr2 V11 Ni1 O22",
"formula_reduced": "Sr2V11NiO22",
"formula_anonymous": "AB2C11D22",
"energy": -309.29066376000003,
"energy_per_atom": -8.591407326666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.93566376,
"band_gap": 0.7712000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9991554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.469000Z",
"spacegroup": 38
},
{
"id": "mp-752905",
"created_at": "2022-09-04T14:43:37.373023Z",
"structure_string": "Li6 V4 C8 O24\n1.0\n-6.362360 0.020346 0.116973\n0.139847 6.360486 0.116596\n3.072166 -3.150111 -11.720344\nLi V C O\n6 4 8 24\ndirect\n0.316029 0.683358 0.374794 Li\n0.317425 0.683080 0.875238 Li\n0.679064 0.505418 0.026689 Li\n0.679552 0.505652 0.525935 Li\n0.494332 0.320288 0.224100 Li\n0.494465 0.321090 0.723353 Li\n0.829405 0.170767 0.874983 V\n0.829672 0.170325 0.374977 V\n0.188853 0.810905 0.124897 V\n0.189010 0.811209 0.625140 V\n0.875408 0.681744 0.385520 C\n0.875665 0.681507 0.885371 C\n0.318242 0.124569 0.364474 C\n0.318564 0.124407 0.864614 C\n0.682419 0.881531 0.134394 C\n0.682524 0.881620 0.634626 C\n0.118443 0.317345 0.115399 C\n0.118392 0.317630 0.615582 C\n0.921159 0.309668 0.046119 O\n0.921413 0.309822 0.546183 O\n0.690192 0.078478 0.203745 O\n0.690317 0.079019 0.703868 O\n0.854663 0.789332 0.123042 O\n0.854618 0.789315 0.623449 O\n0.210698 0.145271 0.126547 O\n0.210579 0.145374 0.626982 O\n0.756881 0.491540 0.349256 O\n0.756363 0.491700 0.848871 O\n0.508377 0.243135 0.400643 O\n0.508399 0.243711 0.901102 O\n0.777337 0.849313 0.367330 O\n0.778507 0.849944 0.867750 O\n0.150685 0.222626 0.382667 O\n0.150163 0.221644 0.882213 O\n0.494566 0.772588 0.075248 O\n0.494659 0.772894 0.575572 O\n0.227032 0.505247 0.174547 O\n0.227364 0.505483 0.674696 O\n0.305795 0.921726 0.310114 O\n0.307113 0.921589 0.810497 O\n0.078245 0.694207 0.439920 O\n0.078422 0.692915 0.939553 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.565021918384573,
"density_atomic": 0.08942602228612336,
"volume": 469.6619499145198,
"volume_molar": 6.7342151714316865,
"formula_full": "Li6 V4 C8 O24",
"formula_reduced": "Li3V2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -328.10653296000004,
"energy_per_atom": -7.8120603085714295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.81853296,
"band_gap": 0.2072999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0345479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.192000Z",
"spacegroup": 5
},
{
"id": "mp-1228805",
"created_at": "2022-09-04T14:43:00.311260Z",
"structure_string": "Al1 O1 F3\n1.0\n3.965355 0.000000 0.000000\n0.000000 3.965355 0.000000\n0.000000 0.000000 3.555823\nAl O F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"O",
"F"
],
"chemical_system": "Al-F-O",
"density": 2.969212059333338,
"density_atomic": 0.08942639467367543,
"volume": 55.91190406641605,
"volume_molar": 6.734187128951477,
"formula_full": "Al1 O1 F3",
"formula_reduced": "AlOF3",
"formula_anonymous": "ABC3",
"energy": -25.09684393,
"energy_per_atom": -5.019368785999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.02384393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.149000Z",
"spacegroup": 123
},
{
"id": "mp-778018",
"created_at": "2022-09-04T14:40:42.380132Z",
"structure_string": "Li8 Cr8 B24 H24 O72\n1.0\n9.214875 0.000000 0.000000\n0.000000 11.651913 0.000000\n0.000000 0.000000 14.163955\nLi Cr B H O\n8 8 24 24 72\ndirect\n0.170113 0.000000 0.250000 Li\n0.501952 0.000000 0.250000 Li\n0.498048 0.000000 0.750000 Li\n0.829887 0.000000 0.750000 Li\n0.670113 0.500000 0.250000 Li\n0.998048 0.500000 0.750000 Li\n0.329887 0.500000 0.750000 Li\n0.001952 0.500000 0.250000 Li\n0.342945 0.237327 0.326688 Cr\n0.657055 0.237327 0.826688 Cr\n0.157055 0.262673 0.826688 Cr\n0.842945 0.262673 0.326688 Cr\n0.157055 0.737327 0.673312 Cr\n0.842945 0.737327 0.173312 Cr\n0.342945 0.762673 0.173312 Cr\n0.657055 0.762673 0.673312 Cr\n0.031432 0.147167 0.081665 B\n0.968568 0.147167 0.581665 B\n0.530798 0.145713 0.075212 B\n0.469202 0.145713 0.575212 B\n0.091273 0.244484 0.445731 B\n0.908727 0.244484 0.945731 B\n0.408727 0.255516 0.945731 B\n0.591273 0.255516 0.445731 B\n0.030798 0.354287 0.075212 B\n0.969202 0.354287 0.575212 B\n0.531432 0.352833 0.081665 B\n0.468568 0.352833 0.581665 B\n0.468568 0.647167 0.918335 B\n0.531432 0.647167 0.418335 B\n0.030798 0.645713 0.424788 B\n0.969202 0.645713 0.924788 B\n0.408727 0.744484 0.554269 B\n0.591273 0.744484 0.054269 B\n0.091273 0.755516 0.054269 B\n0.908727 0.755516 0.554269 B\n0.469202 0.854287 0.924788 B\n0.530798 0.854287 0.424788 B\n0.031432 0.852833 0.418335 B\n0.968568 0.852833 0.918335 B\n0.063211 0.980780 0.084176 H\n0.936789 0.980780 0.584176 H\n0.559941 0.024041 0.423028 H\n0.440059 0.024041 0.923028 H\n0.286156 0.197639 0.698621 H\n0.713844 0.197639 0.198621 H\n0.213844 0.302361 0.198621 H\n0.786156 0.302361 0.698621 H\n0.059941 0.475959 0.423028 H\n0.940059 0.475959 0.923028 H\n0.563211 0.519220 0.084176 H\n0.436789 0.519220 0.584176 H\n0.436789 0.480780 0.915824 H\n0.563211 0.480780 0.415824 H\n0.059941 0.524041 0.076972 H\n0.940059 0.524041 0.576972 H\n0.786156 0.697639 0.801379 H\n0.213844 0.697639 0.301379 H\n0.286156 0.802361 0.801379 H\n0.713844 0.802361 0.301379 H\n0.440059 0.975959 0.576972 H\n0.559941 0.975959 0.076972 H\n0.063211 0.019220 0.415824 H\n0.936789 0.019220 0.915824 H\n0.569617 0.044651 0.118727 O\n0.430383 0.044651 0.618727 O\n0.082037 0.048680 0.124542 O\n0.917963 0.048680 0.624542 O\n0.334890 0.104129 0.287163 O\n0.665110 0.104129 0.787163 O\n0.948076 0.142213 0.001980 O\n0.051924 0.142213 0.501980 O\n0.541662 0.147308 0.491250 O\n0.458338 0.147308 0.991250 O\n0.783721 0.161190 0.243201 O\n0.216279 0.161190 0.743201 O\n0.026498 0.232068 0.350189 O\n0.973502 0.232068 0.850189 O\n0.249339 0.253515 0.433754 O\n0.750661 0.253515 0.933754 O\n0.431646 0.246961 0.622274 O\n0.568354 0.246961 0.122274 O\n0.068354 0.253039 0.122274 O\n0.931646 0.253039 0.622274 O\n0.749339 0.246485 0.433754 O\n0.250661 0.246485 0.933754 O\n0.473502 0.267932 0.850189 O\n0.526498 0.267932 0.350189 O\n0.283721 0.338810 0.243201 O\n0.716279 0.338810 0.743201 O\n0.041662 0.352692 0.491250 O\n0.958338 0.352692 0.991250 O\n0.551924 0.357787 0.501980 O\n0.448076 0.357787 0.001980 O\n0.834890 0.395871 0.287163 O\n0.165110 0.395871 0.787163 O\n0.582037 0.451320 0.124542 O\n0.417963 0.451320 0.624542 O\n0.069617 0.455349 0.118727 O\n0.930383 0.455349 0.618727 O\n0.069617 0.544651 0.381273 O\n0.930383 0.544651 0.881273 O\n0.582037 0.548680 0.375458 O\n0.417963 0.548680 0.875458 O\n0.834890 0.604129 0.212837 O\n0.165110 0.604129 0.712837 O\n0.448076 0.642213 0.498020 O\n0.551924 0.642213 0.998020 O\n0.041662 0.647308 0.008750 O\n0.958338 0.647308 0.508750 O\n0.283721 0.661190 0.256799 O\n0.716279 0.661190 0.756799 O\n0.473502 0.732068 0.649811 O\n0.526498 0.732068 0.149811 O\n0.250661 0.753515 0.566246 O\n0.749339 0.753515 0.066246 O\n0.931646 0.746961 0.877726 O\n0.068354 0.746961 0.377726 O\n0.431646 0.753039 0.877726 O\n0.568354 0.753039 0.377726 O\n0.249339 0.746485 0.066246 O\n0.750661 0.746485 0.566246 O\n0.026498 0.767932 0.149811 O\n0.973502 0.767932 0.649811 O\n0.216279 0.838810 0.756799 O\n0.783721 0.838810 0.256799 O\n0.458338 0.852692 0.508750 O\n0.541662 0.852692 0.008750 O\n0.051924 0.857787 0.998020 O\n0.948076 0.857787 0.498020 O\n0.334890 0.895871 0.212837 O\n0.665110 0.895871 0.712837 O\n0.082037 0.951320 0.375458 O\n0.917963 0.951320 0.875458 O\n0.430383 0.955349 0.881273 O\n0.569617 0.955349 0.381273 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Li",
"Cr",
"B",
"H",
"O"
],
"chemical_system": "B-Cr-H-Li-O",
"density": 2.0823474811036466,
"density_atomic": 0.08942679957705629,
"volume": 1520.7969047669321,
"volume_molar": 6.734156638146161,
"formula_full": "Li8 Cr8 B24 H24 O72",
"formula_reduced": "LiCrB3(HO3)3",
"formula_anonymous": "ABC3D3E9",
"energy": -978.51344943,
"energy_per_atom": -7.194951834044118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.05744943,
"band_gap": 1.4087,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2629811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.016000Z",
"spacegroup": 60
},
{
"id": "mp-551741",
"created_at": "2022-09-04T14:39:16.295227Z",
"structure_string": "Zn2 P2 O7\n1.0\n4.194315 3.326265 0.000000\n-4.194315 3.326265 0.000000\n0.000000 1.160289 4.408351\nZn P O\n2 2 7\ndirect\n0.690655 0.309345 0.500000 Zn\n0.309345 0.690655 0.500000 Zn\n0.785451 0.785451 0.907076 P\n0.214549 0.214549 0.092924 P\n0.930197 0.626059 0.722922 O\n0.373941 0.069803 0.277078 O\n0.069803 0.373941 0.277078 O\n0.626059 0.930197 0.722922 O\n0.380114 0.380114 0.787220 O\n0.000000 0.000000 0.000000 O\n0.619886 0.619886 0.212780 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Zn",
"density": 4.114195239880007,
"density_atomic": 0.08942699416467183,
"volume": 123.00536435055037,
"volume_molar": 6.734141985037275,
"formula_full": "Zn2 P2 O7",
"formula_reduced": "Zn2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -74.37745709,
"energy_per_atom": -6.7615870081818175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.56845709,
"band_gap": 3.6466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.909000Z",
"spacegroup": 12
},
{
"id": "mp-755033",
"created_at": "2022-09-04T14:45:07.681013Z",
"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n0.317677 -0.003282 5.059760\n8.556640 0.084102 0.222731\n0.064086 6.468303 -0.006176\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.796766 0.109937 0.240459 Li\n0.272006 0.267950 0.470854 Li\n0.724286 0.735570 0.511947 Li\n0.727885 0.728625 0.970236 Li\n0.223078 0.899451 0.752487 Li\n0.203432 0.662602 0.247599 Mn\n0.799298 0.331953 0.755159 Mn\n0.724685 0.415292 0.258271 P\n0.263355 0.587500 0.744462 P\n0.697454 0.037907 0.739510 C\n0.321013 0.957761 0.261596 C\n0.944528 0.060233 0.753903 O\n0.416338 0.087660 0.292375 O\n0.527389 0.161398 0.725994 O\n0.791743 0.314679 0.066327 O\n0.856794 0.310219 0.437356 O\n0.424076 0.443106 0.297248 O\n0.158439 0.425732 0.739250 O\n0.834590 0.579268 0.243507 O\n0.572111 0.570985 0.745129 O\n0.155032 0.698431 0.561434 O\n0.159545 0.688357 0.932661 O\n0.486495 0.827374 0.244665 O\n0.614538 0.897819 0.741641 O\n0.071314 0.939408 0.248330 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.699930134370192,
"density_atomic": 0.08942723183185763,
"volume": 279.556903282049,
"volume_molar": 6.73412408797682,
"formula_full": "Li5 Mn2 P2 C2 O14",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -185.89508678,
"energy_per_atom": -7.435803471200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.94108678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0567635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.407000Z",
"spacegroup": 1
},
{
"id": "mp-19369",
"created_at": "2022-09-04T14:39:14.097074Z",
"structure_string": "Ti8 Cr4 O20\n1.0\n5.200133 0.000005 0.000001\n0.000009 9.679347 -3.549611\n0.000002 0.114770 7.067045\nTi Cr O\n8 4 20\ndirect\n0.483034 0.134267 0.220429 Ti\n0.983034 0.634270 0.220431 Ti\n0.983033 0.365731 0.279571 Ti\n0.483032 0.865734 0.279572 Ti\n0.516967 0.134266 0.720431 Ti\n0.016967 0.634270 0.720431 Ti\n0.016966 0.365729 0.779570 Ti\n0.516968 0.865735 0.779572 Ti\n0.499976 0.500002 0.999997 Cr\n0.500022 0.499991 0.499995 Cr\n0.000020 0.999998 0.999998 Cr\n0.999989 0.000003 0.499986 Cr\n0.792113 0.000002 0.750001 O\n0.292117 0.500001 0.749998 O\n0.207891 0.999998 0.250000 O\n0.707882 0.499999 0.250002 O\n0.854387 0.416643 0.557004 O\n0.354378 0.916650 0.557006 O\n0.354376 0.083351 0.942997 O\n0.854379 0.583355 0.942999 O\n0.645616 0.083353 0.442994 O\n0.145617 0.583355 0.442999 O\n0.145615 0.416646 0.057004 O\n0.645622 0.916650 0.057007 O\n0.187441 0.204195 0.670480 O\n0.687448 0.704203 0.670480 O\n0.687448 0.295797 0.829519 O\n0.187442 0.795805 0.829526 O\n0.312552 0.295797 0.329522 O\n0.812559 0.795805 0.329526 O\n0.812558 0.204194 0.170475 O\n0.312552 0.704204 0.170482 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ti",
"density": 4.227139945628454,
"density_atomic": 0.08942785210399813,
"volume": 357.83035427023685,
"volume_molar": 6.734077380050104,
"formula_full": "Ti8 Cr4 O20",
"formula_reduced": "Ti2CrO5",
"formula_anonymous": "AB2C5",
"energy": -299.67481397,
"energy_per_atom": -9.3648379365625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.93881397,
"band_gap": 0.2123999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.647000Z",
"spacegroup": 15
},
{
"id": "mp-26992",
"created_at": "2022-09-04T14:45:28.241862Z",
"structure_string": "Co4 P12 O36\n1.0\n8.246645 0.000000 0.000000\n0.000000 8.394204 0.000000\n0.000000 0.000000 8.399841\nCo P O\n4 12 36\ndirect\n0.133519 0.855107 0.148064 Co\n0.866481 0.355107 0.351936 Co\n0.633519 0.644893 0.851936 Co\n0.366481 0.144893 0.648064 Co\n0.326519 0.512861 0.692522 P\n0.966958 0.819315 0.816772 P\n0.826519 0.987139 0.307478 P\n0.173481 0.487139 0.192522 P\n0.210875 0.812623 0.549397 P\n0.673481 0.012861 0.807478 P\n0.466958 0.680685 0.183228 P\n0.533042 0.180685 0.316772 P\n0.033042 0.319315 0.683228 P\n0.710875 0.687377 0.450603 P\n0.289125 0.187377 0.049397 P\n0.789125 0.312623 0.950603 P\n0.088142 0.630530 0.125948 O\n0.159938 0.847332 0.382594 O\n0.356988 0.532166 0.239953 O\n0.321801 0.920486 0.642571 O\n0.639275 0.315383 0.373927 O\n0.143012 0.467834 0.739953 O\n0.394753 0.130695 0.423437 O\n0.856988 0.967834 0.760047 O\n0.953011 0.276865 0.850935 O\n0.605247 0.630695 0.076563 O\n0.206393 0.361965 0.051310 O\n0.453011 0.223135 0.149065 O\n0.821801 0.579514 0.357429 O\n0.598010 0.098272 0.667291 O\n0.293607 0.638035 0.551310 O\n0.360725 0.815383 0.126073 O\n0.901990 0.901728 0.167291 O\n0.098010 0.401728 0.332709 O\n0.860725 0.684617 0.873927 O\n0.894753 0.369305 0.576563 O\n0.659938 0.652668 0.617406 O\n0.178199 0.079514 0.142571 O\n0.340062 0.152668 0.882594 O\n0.706393 0.138035 0.948690 O\n0.546989 0.723135 0.350935 O\n0.840062 0.347332 0.117406 O\n0.046989 0.776865 0.649065 O\n0.911858 0.130530 0.374052 O\n0.401990 0.598272 0.832709 O\n0.793607 0.861965 0.448690 O\n0.139275 0.184617 0.626073 O\n0.588142 0.869470 0.874052 O\n0.643012 0.032166 0.260047 O\n0.105247 0.869305 0.923437 O\n0.678199 0.420486 0.857429 O\n0.411858 0.369470 0.625948 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.379492048676006,
"density_atomic": 0.08942839970457458,
"volume": 581.4707651236212,
"volume_molar": 6.734036144998742,
"formula_full": "Co4 P12 O36",
"formula_reduced": "Co(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -390.30892693,
"energy_per_atom": -7.5059409025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.02492693,
"band_gap": 1.2483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.369000Z",
"spacegroup": 19
},
{
"id": "mp-1178989",
"created_at": "2022-09-04T14:40:02.440989Z",
"structure_string": "Tl4 Ni4 O12\n1.0\n5.457501 0.000000 0.000000\n0.000000 5.327588 0.000000\n0.000000 5.332580 7.691787\nTl Ni O\n4 4 12\ndirect\n0.550409 0.731400 0.752514 Tl\n0.949591 0.731400 0.252514 Tl\n0.449591 0.268600 0.247486 Tl\n0.050409 0.268600 0.747486 Tl\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.290432 0.745838 0.560617 O\n0.302078 0.346511 0.946842 O\n0.197922 0.346511 0.446842 O\n0.802078 0.653489 0.553158 O\n0.790432 0.254162 0.939383 O\n0.951793 0.860660 0.744194 O\n0.209568 0.745838 0.060617 O\n0.048207 0.139340 0.255806 O\n0.548207 0.860660 0.244194 O\n0.697922 0.653489 0.053158 O\n0.451793 0.139340 0.755806 O\n0.709568 0.254162 0.439383 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Ni",
"O"
],
"chemical_system": "Ni-O-Tl",
"density": 9.238944403214674,
"density_atomic": 0.08942898268102048,
"volume": 223.64114407224048,
"volume_molar": 6.733992246652359,
"formula_full": "Tl4 Ni4 O12",
"formula_reduced": "TlNiO3",
"formula_anonymous": "ABC3",
"energy": -111.24730489,
"energy_per_atom": -5.5623652445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.83930489,
"band_gap": 0.0965000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.993000Z",
"spacegroup": 14
}
]
}