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=-updated_at&page=99",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=97",
"results": [
{
"id": "mp-1201035",
"created_at": "2022-09-04T14:48:27.024972Z",
"structure_string": "K4 Co4 N24 O32\n1.0\n6.857662 0.000000 0.000000\n0.000000 11.445075 0.000000\n0.000000 0.000000 13.004276\nK Co N O\n4 4 24 32\ndirect\n0.782035 0.622862 0.975169 K\n0.282035 0.877138 0.024831 K\n0.217965 0.122862 0.524831 K\n0.717965 0.377138 0.475169 K\n0.244785 0.584844 0.688863 Co\n0.744785 0.915156 0.311137 Co\n0.755215 0.084844 0.811137 Co\n0.255215 0.415156 0.188863 Co\n0.017664 0.496536 0.765998 N\n0.517664 0.003464 0.234002 N\n0.982336 0.996536 0.734002 N\n0.482336 0.503464 0.265998 N\n0.260201 0.694927 0.811772 N\n0.760201 0.805073 0.188228 N\n0.739799 0.194927 0.688228 N\n0.239799 0.305073 0.311772 N\n0.481902 0.666040 0.610449 N\n0.981902 0.833960 0.389551 N\n0.518098 0.166040 0.889551 N\n0.018098 0.333960 0.110449 N\n0.215389 0.467163 0.572984 N\n0.715389 0.032837 0.427016 N\n0.784611 0.967163 0.927016 N\n0.284611 0.532837 0.072984 N\n0.412248 0.496681 0.747854 N\n0.912248 0.003319 0.252146 N\n0.587752 0.996681 0.752146 N\n0.087752 0.503319 0.247854 N\n0.089639 0.676068 0.627339 N\n0.589639 0.823932 0.372661 N\n0.910361 0.176068 0.872661 N\n0.410361 0.323932 0.127339 N\n0.858885 0.488855 0.722667 O\n0.358885 0.011145 0.277333 O\n0.141115 0.988855 0.777333 O\n0.641115 0.511145 0.222667 O\n0.052992 0.461546 0.853746 O\n0.552992 0.038454 0.146254 O\n0.947008 0.961546 0.646254 O\n0.447008 0.538454 0.353746 O\n0.419592 0.711181 0.853946 O\n0.919592 0.788819 0.146054 O\n0.580408 0.211181 0.646054 O\n0.080408 0.288819 0.353946 O\n0.106999 0.739769 0.844953 O\n0.606999 0.760231 0.155047 O\n0.893001 0.239769 0.655047 O\n0.393001 0.260231 0.344953 O\n0.487762 0.772323 0.614936 O\n0.987762 0.727677 0.385064 O\n0.512238 0.272323 0.885064 O\n0.012238 0.227677 0.114936 O\n0.597644 0.601202 0.566349 O\n0.097644 0.898798 0.433651 O\n0.402356 0.101202 0.933651 O\n0.902356 0.398798 0.066349 O\n0.085701 0.484177 0.508892 O\n0.585701 0.015823 0.491108 O\n0.914299 0.984177 0.991108 O\n0.414299 0.515823 0.008892 O\n0.323205 0.379963 0.571613 O\n0.823205 0.120037 0.428387 O\n0.676795 0.879963 0.928387 O\n0.176795 0.620037 0.071613 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Co",
"N",
"O"
],
"chemical_system": "Co-K-N-O",
"density": 2.017825434488286,
"density_atomic": 0.06270455309224011,
"volume": 1020.659534975941,
"volume_molar": 9.60399279322072,
"formula_full": "K4 Co4 N24 O32",
"formula_reduced": "KCo(N3O4)2",
"formula_anonymous": "ABC6D8",
"energy": -403.22072231,
"energy_per_atom": -6.30032378609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.68472231,
"band_gap": 0.7653000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7819517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.745000Z",
"spacegroup": 19
},
{
"id": "mp-4993",
"created_at": "2022-09-04T14:48:26.513122Z",
"structure_string": "Tb2 Si4 Ni2\n1.0\n2.005040 -8.225796 0.000000\n2.005040 8.225796 0.000000\n0.000000 0.000000 3.981657\nTb Si Ni\n2 4 2\ndirect\n0.106035 0.893965 0.250000 Tb\n0.893965 0.106035 0.750000 Tb\n0.749508 0.250492 0.250000 Si\n0.250492 0.749508 0.750000 Si\n0.459984 0.540016 0.250000 Si\n0.540016 0.459984 0.750000 Si\n0.322063 0.677937 0.250000 Ni\n0.677937 0.322063 0.750000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Tb",
"density": 6.923113661775792,
"density_atomic": 0.06091092158577988,
"volume": 131.33933606198565,
"volume_molar": 9.886799613627772,
"formula_full": "Tb2 Si4 Ni2",
"formula_reduced": "TbSi2Ni",
"formula_anonymous": "ABC2",
"energy": -48.99127594,
"energy_per_atom": -6.1239094925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.27527594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.714000Z",
"spacegroup": 63
},
{
"id": "mp-765621",
"created_at": "2022-09-04T14:48:28.631083Z",
"structure_string": "V4 F20\n1.0\n5.066445 0.000000 0.000000\n0.000000 5.767659 0.000000\n0.000000 0.000000 12.944237\nV F\n4 20\ndirect\n0.320283 0.110120 0.594065 V\n0.820283 0.389880 0.405935 V\n0.179717 0.889880 0.094065 V\n0.679717 0.610120 0.905935 V\n0.594002 0.091417 0.675461 F\n0.127652 0.915227 0.663492 F\n0.186101 0.360849 0.651745 F\n0.531837 0.336579 0.509671 F\n0.425549 0.902344 0.502647 F\n0.925549 0.597656 0.497353 F\n0.031837 0.163421 0.490329 F\n0.686101 0.139151 0.348255 F\n0.627652 0.584773 0.336508 F\n0.094002 0.408583 0.324539 F\n0.905998 0.908583 0.175461 F\n0.372348 0.084773 0.163492 F\n0.313899 0.639151 0.151745 F\n0.968163 0.663421 0.009671 F\n0.074451 0.097656 0.002647 F\n0.574451 0.402344 0.997353 F\n0.468163 0.836579 0.990329 F\n0.813899 0.860849 0.848255 F\n0.872348 0.415227 0.836508 F\n0.405998 0.591417 0.824539 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 2.5626233011973656,
"density_atomic": 0.06345003668656711,
"volume": 378.25037231351195,
"volume_molar": 9.491154102476566,
"formula_full": "V4 F20",
"formula_reduced": "VF5",
"formula_anonymous": "AB5",
"energy": -141.75727487,
"energy_per_atom": -5.906553119583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.71727487,
"band_gap": 2.8334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.704000Z",
"spacegroup": 19
},
{
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.74628839,
"band_gap": 0.4923999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9982879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.703000Z",
"spacegroup": 1
},
{
"id": "mp-1004758",
"created_at": "2022-09-04T14:48:29.280049Z",
"structure_string": "Mn3 H2 O6\n1.0\n1.476075 7.496495 0.000000\n-1.476075 7.496495 0.000000\n0.000000 0.029062 4.673102\nMn H O\n3 2 6\ndirect\n0.000000 0.000000 0.500000 Mn\n0.644281 0.644281 0.030601 Mn\n0.355719 0.355719 0.969399 Mn\n0.820544 0.820544 0.397398 H\n0.179456 0.179456 0.602602 H\n0.456115 0.456115 0.273251 O\n0.543885 0.543885 0.726749 O\n0.884359 0.884359 0.713089 O\n0.115641 0.115641 0.286911 O\n0.796858 0.796858 0.197140 O\n0.203142 0.203142 0.802860 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.220036158582987,
"density_atomic": 0.10636304172419173,
"volume": 103.41938159801711,
"volume_molar": 5.661873393594662,
"formula_full": "Mn3 H2 O6",
"formula_reduced": "Mn3(HO3)2",
"formula_anonymous": "A2B3C6",
"energy": -83.15531522,
"energy_per_atom": -7.559574110909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.02931522,
"band_gap": 0.1314999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0004116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.693000Z",
"spacegroup": 12
},
{
"id": "mp-541041",
"created_at": "2022-09-04T14:48:30.373092Z",
"structure_string": "Nd4 Ag4 P16 O48\n1.0\n13.365817 0.000000 0.000000\n0.000000 7.373384 0.000000\n0.000000 7.288400 10.067274\nNd Ag P O\n4 4 16 48\ndirect\n0.781491 0.034483 0.977913 Nd\n0.281491 0.965517 0.522087 Nd\n0.218509 0.965517 0.022087 Nd\n0.718509 0.034483 0.477913 Nd\n0.722754 0.431793 0.567420 Ag\n0.222754 0.568207 0.932580 Ag\n0.277246 0.568207 0.432580 Ag\n0.777246 0.431793 0.067420 Ag\n0.599854 0.507011 0.746626 P\n0.099854 0.492989 0.753374 P\n0.400146 0.492989 0.253374 P\n0.900146 0.507011 0.246626 P\n0.909956 0.062451 0.702300 P\n0.409956 0.937549 0.797700 P\n0.090044 0.937549 0.297700 P\n0.590044 0.062451 0.202300 P\n0.886428 0.613499 0.763068 P\n0.386428 0.386501 0.736932 P\n0.113572 0.386501 0.236932 P\n0.613572 0.613499 0.263068 P\n0.625880 0.842047 0.804093 P\n0.125880 0.157953 0.695907 P\n0.374120 0.157953 0.195907 P\n0.874120 0.842047 0.304093 P\n0.986544 0.575737 0.707887 O\n0.486544 0.424263 0.792113 O\n0.013456 0.424263 0.292113 O\n0.513456 0.575737 0.207887 O\n0.664352 0.302258 0.800360 O\n0.164352 0.697742 0.699640 O\n0.335648 0.697742 0.199640 O\n0.835648 0.302258 0.300360 O\n0.620836 0.596134 0.835656 O\n0.120836 0.403866 0.664344 O\n0.379164 0.403866 0.164344 O\n0.879164 0.596134 0.335656 O\n0.607177 0.690902 0.599917 O\n0.107177 0.309098 0.900083 O\n0.392823 0.309098 0.400083 O\n0.892823 0.690902 0.099917 O\n0.520545 0.857284 0.861763 O\n0.020545 0.142716 0.638237 O\n0.479455 0.142716 0.138237 O\n0.979455 0.857284 0.361763 O\n0.920465 0.792834 0.790635 O\n0.420465 0.207166 0.709365 O\n0.079535 0.207166 0.209365 O\n0.579535 0.792834 0.290635 O\n0.890208 0.123698 0.796117 O\n0.390208 0.876302 0.703883 O\n0.109792 0.876302 0.203883 O\n0.609792 0.123698 0.296117 O\n0.839630 0.148688 0.587116 O\n0.339630 0.851312 0.912884 O\n0.160370 0.851312 0.412884 O\n0.660370 0.148688 0.087116 O\n0.856946 0.403746 0.895212 O\n0.356946 0.596254 0.604788 O\n0.143054 0.596254 0.104788 O\n0.643054 0.403746 0.395212 O\n0.812194 0.715967 0.651985 O\n0.312194 0.284033 0.848015 O\n0.187806 0.284033 0.348015 O\n0.687806 0.715967 0.151985 O\n0.706425 0.827339 0.893389 O\n0.206425 0.172661 0.606611 O\n0.293575 0.172661 0.106611 O\n0.793575 0.827339 0.393389 O\n0.632451 0.017512 0.656941 O\n0.132451 0.982488 0.843059 O\n0.367549 0.982488 0.343059 O\n0.867549 0.017512 0.156941 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Nd",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Nd-O-P",
"density": 3.802609074384075,
"density_atomic": 0.07257018741795788,
"volume": 992.1429523851996,
"volume_molar": 8.298367379591179,
"formula_full": "Nd4 Ag4 P16 O48",
"formula_reduced": "NdAg(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -549.82306273,
"energy_per_atom": -7.636431426805554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.84706273,
"band_gap": 3.6603,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.681000Z",
"spacegroup": 14
},
{
"id": "mp-766677",
"created_at": "2022-09-04T14:48:26.280407Z",
"structure_string": "Li12 V1 Ni3 P4 C4 O28\n1.0\n6.488303 0.000000 0.000000\n0.000000 8.364129 0.000000\n0.000000 0.902290 9.974572\nLi V Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901050 0.615292 Li\n0.000000 0.901485 0.116013 Li\n0.227761 0.721516 0.875891 Li\n0.772239 0.721516 0.875891 Li\n0.229338 0.720864 0.376464 Li\n0.770662 0.720864 0.376464 Li\n0.725552 0.279721 0.629218 Li\n0.274448 0.279721 0.629218 Li\n0.727982 0.278595 0.120817 Li\n0.272018 0.278595 0.120817 Li\n0.500000 0.099405 0.884326 Li\n0.500000 0.100235 0.383808 Li\n0.000000 0.328619 0.396050 V\n0.500000 0.667527 0.603922 Ni\n0.500000 0.667852 0.103754 Ni\n0.000000 0.333957 0.896254 Ni\n0.000000 0.587186 0.639832 P\n0.000000 0.586535 0.136817 P\n0.500000 0.415351 0.862605 P\n0.500000 0.415171 0.362008 P\n0.500000 0.960488 0.649467 C\n0.500000 0.960444 0.149342 C\n0.000000 0.041071 0.850082 C\n0.000000 0.034172 0.348628 C\n0.500000 0.925719 0.525644 O\n0.000000 0.893987 0.817725 O\n0.500000 0.925257 0.025826 O\n0.500000 0.840894 0.742641 O\n0.000000 0.885920 0.320239 O\n0.500000 0.840896 0.242832 O\n0.186967 0.691702 0.588315 O\n0.813033 0.691702 0.588315 O\n0.187245 0.690798 0.085225 O\n0.812755 0.690798 0.085225 O\n0.500000 0.582364 0.916979 O\n0.000000 0.562886 0.796461 O\n0.500000 0.581647 0.417602 O\n0.000000 0.566070 0.293083 O\n0.500000 0.439190 0.705593 O\n0.000000 0.419894 0.586813 O\n0.500000 0.440565 0.205430 O\n0.000000 0.418578 0.083589 O\n0.313217 0.310049 0.912643 O\n0.686783 0.310049 0.912643 O\n0.683192 0.308127 0.413492 O\n0.316808 0.308127 0.413492 O\n0.000000 0.160750 0.756823 O\n0.500000 0.107145 0.681573 O\n0.000000 0.150082 0.252780 O\n0.000000 0.075405 0.973508 O\n0.500000 0.107318 0.180823 O\n0.000000 0.072141 0.471710 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P-V",
"density": 2.853616061254071,
"density_atomic": 0.09606323965163158,
"volume": 541.3100806153877,
"volume_molar": 6.268933654370794,
"formula_full": "Li12 V1 Ni3 P4 C4 O28",
"formula_reduced": "Li12VNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.60726048,
"energy_per_atom": -7.069370393846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04826048,
"band_gap": 1.5977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.916327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.666000Z",
"spacegroup": 6
},
{
"id": "mp-530036",
"created_at": "2022-09-04T14:48:21.418264Z",
"structure_string": "Tb22 S32\n1.0\n8.311638 0.000000 0.000000\n0.000000 8.369311 0.000000\n0.000000 0.000000 16.802894\nTb S\n22 32\ndirect\n0.256590 0.361046 0.879579 Tb\n0.500146 0.750301 0.818967 Tb\n0.732861 0.124118 0.877803 Tb\n0.019286 0.756121 0.938524 Tb\n0.732861 0.875882 0.122197 Tb\n0.628970 0.500000 0.000000 Tb\n0.019286 0.243879 0.061476 Tb\n0.256590 0.638954 0.120421 Tb\n0.500146 0.249699 0.181033 Tb\n0.267139 0.375882 0.377803 Tb\n0.879379 0.495850 0.250013 Tb\n0.120621 0.995850 0.249987 Tb\n0.499854 0.749699 0.318967 Tb\n0.743410 0.138954 0.379579 Tb\n0.980714 0.743879 0.438524 Tb\n0.743410 0.861046 0.620421 Tb\n0.371030 0.000000 0.500000 Tb\n0.980714 0.256121 0.561476 Tb\n0.267139 0.624118 0.622197 Tb\n0.499854 0.250301 0.681033 Tb\n0.879379 0.504150 0.749987 Tb\n0.120621 0.004150 0.750013 Tb\n0.180013 0.683793 0.783195 S\n0.420182 0.073308 0.830900 S\n0.937263 0.438055 0.909987 S\n0.575784 0.426067 0.841602 S\n0.056559 0.076862 0.907523 S\n0.818201 0.826462 0.783026 S\n0.695964 0.183977 0.037680 S\n0.695964 0.816023 0.962320 S\n0.937263 0.561945 0.090013 S\n0.333167 0.671001 0.960605 S\n0.420182 0.926692 0.169100 S\n0.056559 0.923138 0.092477 S\n0.575784 0.573933 0.158398 S\n0.333167 0.328999 0.039395 S\n0.181799 0.673538 0.283026 S\n0.180013 0.316207 0.216805 S\n0.424216 0.073933 0.341602 S\n0.818201 0.173538 0.216974 S\n0.943441 0.423138 0.407523 S\n0.579818 0.426692 0.330900 S\n0.062737 0.061945 0.409987 S\n0.819987 0.816207 0.283195 S\n0.666833 0.171001 0.539395 S\n0.666833 0.828999 0.460605 S\n0.943441 0.576862 0.592477 S\n0.304036 0.683977 0.462320 S\n0.424216 0.926067 0.658398 S\n0.062737 0.938055 0.590013 S\n0.579818 0.573308 0.669100 S\n0.304036 0.316023 0.537680 S\n0.181799 0.326462 0.716974 S\n0.819987 0.183793 0.716805 S\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Tb",
"S"
],
"chemical_system": "S-Tb",
"density": 6.424824607911062,
"density_atomic": 0.046199081983334916,
"volume": 1168.8543945414121,
"volume_molar": 13.035195725690667,
"formula_full": "Tb22 S32",
"formula_reduced": "Tb11S16",
"formula_anonymous": "A11B16",
"energy": -360.86853888,
"energy_per_atom": -6.6827507200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.77253888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.660000Z",
"spacegroup": 18
},
{
"id": "mp-1094320",
"created_at": "2022-09-04T14:48:30.160267Z",
"structure_string": "Sr1 Mg3\n1.0\n-2.786103 2.786103 3.642255\n2.786103 -2.786103 3.642255\n2.786103 2.786103 -3.642255\nSr Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.3571876364882955,
"density_atomic": 0.0353700208666517,
"volume": 113.09012270816508,
"volume_molar": 17.026115937856066,
"formula_full": "Sr1 Mg3",
"formula_reduced": "SrMg3",
"formula_anonymous": "AB3",
"energy": -6.52680791,
"energy_per_atom": -1.6317019775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.52680791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.659000Z",
"spacegroup": 139
},
{
"id": "mp-1102874",
"created_at": "2022-09-04T14:48:28.610262Z",
"structure_string": "Ca3 Cl2 O6\n1.0\n3.244631 -5.619866 0.000000\n3.244631 5.619866 0.000000\n0.000000 0.000000 5.827381\nCa Cl O\n3 2 6\ndirect\n0.327349 0.327349 0.013116 Ca\n0.672651 0.000000 0.013116 Ca\n0.000000 0.672651 0.013116 Ca\n0.333333 0.666667 0.507955 Cl\n0.666667 0.333333 0.507955 Cl\n0.000000 0.000000 0.850308 O\n0.333333 0.666667 0.790840 O\n0.666667 0.333333 0.790840 O\n0.661815 0.661815 0.146647 O\n0.338185 0.000000 0.146647 O\n0.000000 0.338185 0.146647 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.2435857122394443,
"density_atomic": 0.05176044509853144,
"volume": 212.51749244158054,
"volume_molar": 11.634638667685765,
"formula_full": "Ca3 Cl2 O6",
"formula_reduced": "Ca3(ClO3)2",
"formula_anonymous": "A2B3C6",
"energy": -57.24934787,
"energy_per_atom": -5.20448617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.12734787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0038157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.605000Z",
"spacegroup": 157
},
{
"id": "mp-1227306",
"created_at": "2022-09-04T14:48:24.338134Z",
"structure_string": "Ba1 Sr1 N1\n1.0\n7.372274 -1.979919 0.000000\n7.372274 1.979919 0.000000\n6.840541 0.000000 3.387846\nBa Sr N\n1 1 1\ndirect\n0.734042 0.734042 0.734042 Ba\n0.268238 0.268238 0.268238 Sr\n0.997720 0.997720 0.997720 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"N"
],
"chemical_system": "Ba-N-Sr",
"density": 4.0119943208381335,
"density_atomic": 0.03033323342985352,
"volume": 98.90142463504878,
"volume_molar": 19.853276683893178,
"formula_full": "Ba1 Sr1 N1",
"formula_reduced": "BaSrN",
"formula_anonymous": "ABC",
"energy": -13.70279091,
"energy_per_atom": -4.567596969999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.34179091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.596000Z",
"spacegroup": 160
},
{
"id": "mp-770808",
"created_at": "2022-09-04T14:48:29.985832Z",
"structure_string": "Li4 B8 Sb4 O20\n1.0\n5.421506 5.109248 0.000000\n-5.421506 5.109248 0.000000\n0.000000 4.798790 8.941459\nLi B Sb O\n4 8 4 20\ndirect\n0.863701 0.136299 0.250000 Li\n0.377991 0.622009 0.250000 Li\n0.622009 0.377991 0.750000 Li\n0.136299 0.863701 0.750000 Li\n0.797343 0.745469 0.394674 B\n0.735929 0.377943 0.489306 B\n0.745469 0.797343 0.894674 B\n0.377943 0.735929 0.989306 B\n0.622057 0.264071 0.010694 B\n0.254531 0.202657 0.105326 B\n0.264071 0.622057 0.510694 B\n0.202657 0.254531 0.605326 B\n0.939863 0.592246 0.138204 Sb\n0.592246 0.939863 0.638204 Sb\n0.407754 0.060137 0.361796 Sb\n0.060137 0.407754 0.861796 Sb\n0.791171 0.904476 0.431725 O\n0.854856 0.771692 0.244188 O\n0.904476 0.791171 0.931725 O\n0.804450 0.354824 0.355793 O\n0.345307 0.775613 0.374444 O\n0.771692 0.854856 0.744188 O\n0.557933 0.737292 0.008634 O\n0.262708 0.442067 0.491366 O\n0.354824 0.804450 0.855793 O\n0.775613 0.345307 0.874444 O\n0.224387 0.654693 0.125556 O\n0.645176 0.195550 0.144207 O\n0.737292 0.557933 0.508634 O\n0.442067 0.262708 0.991366 O\n0.228308 0.145144 0.255812 O\n0.654693 0.224387 0.625556 O\n0.195550 0.645176 0.644207 O\n0.095524 0.208829 0.068275 O\n0.145144 0.228308 0.755812 O\n0.208829 0.095524 0.568275 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"B",
"Sb",
"O"
],
"chemical_system": "B-Li-O-Sb",
"density": 3.088342295052344,
"density_atomic": 0.07267535958694207,
"volume": 495.35358620321557,
"volume_molar": 8.286358394684884,
"formula_full": "Li4 B8 Sb4 O20",
"formula_reduced": "LiB2SbO5",
"formula_anonymous": "ABC2D5",
"energy": -263.65071001,
"energy_per_atom": -7.323630833611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.91071001,
"band_gap": 2.5312,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.582000Z",
"spacegroup": 15
}
]
}