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=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=22",
"results": [
{
"id": "mp-1214565",
"created_at": "2022-09-04T14:44:25.662293Z",
"structure_string": "Ba10 Sn18 Bi12\n1.0\n3.724389 -6.450830 0.000000\n3.724389 6.450830 0.000000\n0.000000 0.000000 28.010807\nBa Sn Bi\n10 18 12\ndirect\n0.333333 0.666667 0.556896 Ba\n0.666667 0.333333 0.443104 Ba\n0.666667 0.333333 0.056896 Ba\n0.333333 0.666667 0.943104 Ba\n0.000000 0.000000 0.158182 Ba\n0.000000 0.000000 0.841818 Ba\n0.000000 0.000000 0.658182 Ba\n0.000000 0.000000 0.341818 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.195643 0.391286 0.250000 Sn\n0.804357 0.608714 0.750000 Sn\n0.608714 0.804357 0.250000 Sn\n0.391286 0.195643 0.750000 Sn\n0.195643 0.804357 0.250000 Sn\n0.804357 0.195643 0.750000 Sn\n0.528162 0.056323 0.650002 Sn\n0.471838 0.943677 0.349998 Sn\n0.943677 0.471838 0.650002 Sn\n0.471838 0.943677 0.150002 Sn\n0.056323 0.528162 0.349998 Sn\n0.528162 0.056323 0.849998 Sn\n0.528162 0.471838 0.650002 Sn\n0.056323 0.528162 0.150002 Sn\n0.471838 0.528162 0.349998 Sn\n0.943677 0.471838 0.849998 Sn\n0.471838 0.528162 0.150002 Sn\n0.528162 0.471838 0.849998 Sn\n0.165771 0.331543 0.050989 Bi\n0.834229 0.668457 0.949011 Bi\n0.668457 0.834229 0.050989 Bi\n0.834229 0.668457 0.550989 Bi\n0.331543 0.165771 0.949011 Bi\n0.165771 0.331543 0.449011 Bi\n0.165771 0.834229 0.050989 Bi\n0.331543 0.165771 0.550989 Bi\n0.834229 0.165771 0.949011 Bi\n0.668457 0.834229 0.449011 Bi\n0.834229 0.165771 0.550989 Bi\n0.165771 0.834229 0.449011 Bi\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"Bi"
],
"chemical_system": "Ba-Bi-Sn",
"density": 7.424405203100418,
"density_atomic": 0.02971896922304635,
"volume": 1345.94170140265,
"volume_molar": 20.26362595150162,
"formula_full": "Ba10 Sn18 Bi12",
"formula_reduced": "Ba5(Sn3Bi2)3",
"formula_anonymous": "A5B6C9",
"energy": -156.99360986,
"energy_per_atom": -3.9248402464999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.99360986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2040727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.642000Z",
"spacegroup": 194
},
{
"id": "mp-754308",
"created_at": "2022-09-04T14:44:25.666409Z",
"structure_string": "Li3 Cu3 P2 O8\n1.0\n5.109690 0.000000 0.000000\n-0.002508 5.385562 0.000000\n-0.009062 -0.019683 6.276163\nLi Cu P O\n3 3 2 8\ndirect\n0.994244 0.327315 0.752882 Li\n0.492031 0.673357 0.748494 Li\n0.491836 0.674707 0.251632 Li\n0.491364 0.173354 0.000656 Cu\n0.998186 0.827160 0.499448 Cu\n0.996421 0.331175 0.245094 Cu\n0.999200 0.819914 0.995153 P\n0.499080 0.176640 0.505366 P\n0.907953 0.096151 0.985247 O\n0.302713 0.803500 0.999997 O\n0.888421 0.678042 0.796842 O\n0.384438 0.315790 0.703244 O\n0.802632 0.187913 0.513872 O\n0.408619 0.899673 0.501115 O\n0.404877 0.316781 0.300352 O\n0.880577 0.698526 0.200608 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.8593191803605205,
"density_atomic": 0.09264034969413726,
"volume": 172.71091973233948,
"volume_molar": 6.500559183857561,
"formula_full": "Li3 Cu3 P2 O8",
"formula_reduced": "Li3Cu3(PO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -101.51934553,
"energy_per_atom": -6.344959095625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.02334553,
"band_gap": 0.7068000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.232000Z",
"spacegroup": 1
},
{
"id": "mp-1182633",
"created_at": "2022-09-04T14:44:25.669903Z",
"structure_string": "Mg2 V10 H40 N2 O44\n1.0\n8.853666 0.010289 1.825255\n-1.914607 10.872246 -4.251464\n-0.775929 0.014565 10.911051\nMg V H N O\n2 10 40 2 44\ndirect\n0.679675 0.217204 0.749849 Mg\n0.320325 0.782796 0.250151 Mg\n0.209339 0.949208 0.959429 V\n0.790661 0.050792 0.040571 V\n0.970545 0.696325 0.920756 V\n0.029455 0.303675 0.079244 V\n0.815578 0.986825 0.341841 V\n0.184422 0.013175 0.658159 V\n0.852181 0.819266 0.743871 V\n0.147819 0.180734 0.256129 V\n0.205724 0.756567 0.707917 V\n0.794276 0.243433 0.292083 V\n0.620316 0.373160 0.973901 H\n0.379684 0.626840 0.026099 H\n0.393414 0.362781 0.831589 H\n0.606586 0.637219 0.168411 H\n0.736736 0.850231 0.080736 H\n0.263264 0.149769 0.919264 H\n0.984250 0.302163 0.474356 H\n0.015750 0.697837 0.525644 H\n0.459990 0.183135 0.600100 H\n0.540010 0.816865 0.399900 H\n0.607207 0.155240 0.499906 H\n0.392793 0.844760 0.500094 H\n0.489950 0.995081 0.723400 H\n0.510050 0.004919 0.276600 H\n0.624204 0.000481 0.806740 H\n0.375796 0.999519 0.193260 H\n0.918741 0.157751 0.859618 H\n0.081259 0.842249 0.140382 H\n0.612041 0.572419 0.127738 H\n0.387959 0.427581 0.872262 H\n0.887599 0.119114 0.568230 H\n0.112401 0.880886 0.431770 H\n0.913359 0.981270 0.623997 H\n0.086641 0.018730 0.376003 H\n0.460607 0.700433 0.864597 H\n0.539393 0.299567 0.135403 H\n0.611433 0.659853 0.871203 H\n0.388567 0.340147 0.128797 H\n0.583224 0.559241 0.591731 H\n0.416776 0.440759 0.408269 H\n0.363780 0.608016 0.507461 H\n0.636220 0.391984 0.492539 H\n0.812395 0.640638 0.311504 H\n0.187604 0.359362 0.688496 H\n0.886682 0.502612 0.244507 H\n0.113318 0.497388 0.755493 H\n0.541580 0.490031 0.691918 H\n0.458420 0.509969 0.308082 H\n0.081574 0.388698 0.834498 H\n0.918426 0.611302 0.165502 H\n0.098128 0.398907 0.740428 N\n0.901872 0.601093 0.259572 N\n0.079095 0.837071 0.049321 O\n0.920905 0.162929 0.950679 O\n0.339830 0.863164 0.871939 O\n0.660170 0.136836 0.128061 O\n0.788585 0.934105 0.125519 O\n0.211415 0.065895 0.874481 O\n0.257424 0.058525 0.109745 O\n0.742576 0.941475 0.890255 O\n0.063692 0.857996 0.840033 O\n0.936308 0.142004 0.159967 O\n0.912663 0.609347 0.012762 O\n0.087337 0.390653 0.987238 O\n0.808847 0.714028 0.860565 O\n0.191153 0.285972 0.139435 O\n0.106067 0.633323 0.797217 O\n0.893932 0.366677 0.202783 O\n0.033991 0.023549 0.303068 O\n0.966009 0.976451 0.696932 O\n0.723850 0.844031 0.320011 O\n0.276150 0.155969 0.679989 O\n0.299518 0.906502 0.648479 O\n0.700482 0.093497 0.351521 O\n0.013790 0.721987 0.620802 O\n0.986210 0.278013 0.379198 O\n0.720810 0.755051 0.637369 O\n0.279190 0.244949 0.362631 O\n0.311579 0.661301 0.592577 O\n0.688421 0.338699 0.407423 O\n0.690067 0.350789 0.898364 O\n0.309933 0.649211 0.101636 O\n0.846888 0.027371 0.512356 O\n0.153113 0.972629 0.487644 O\n0.572368 0.195489 0.591836 O\n0.427632 0.804511 0.408164 O\n0.587160 0.045630 0.760095 O\n0.412840 0.954370 0.239905 O\n0.906451 0.223977 0.687891 O\n0.093549 0.776023 0.312109 O\n0.963057 0.343229 0.670234 O\n0.036943 0.656771 0.329766 O\n0.499085 0.371012 0.140782 O\n0.500915 0.628988 0.859218 O\n0.554628 0.476060 0.597495 O\n0.445372 0.523940 0.402505 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Mg",
"V",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-V",
"density": 2.0714502469697367,
"density_atomic": 0.09189507374354047,
"volume": 1066.4336618685031,
"volume_molar": 6.553279207116705,
"formula_full": "Mg2 V10 H40 N2 O44",
"formula_reduced": "MgV5H20NO22",
"formula_anonymous": "ABC5D20E22",
"energy": -608.41912455,
"energy_per_atom": -6.20835841377551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.19112455,
"band_gap": 0.5565,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.003037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.343000Z",
"spacegroup": 2
},
{
"id": "mp-561781",
"created_at": "2022-09-04T14:44:25.675642Z",
"structure_string": "Ba2 Nd2 Co4 O11\n1.0\n3.952200 0.000000 0.000000\n0.000000 7.658201 0.000000\n0.000000 0.000000 8.005670\nBa Nd Co O\n2 2 4 11\ndirect\n0.500000 0.999676 0.255214 Ba\n0.500000 0.999676 0.744786 Ba\n0.500000 0.503767 0.232995 Nd\n0.500000 0.503767 0.767005 Nd\n0.000000 0.263376 0.500000 Co\n0.000000 0.749624 0.000000 Co\n0.000000 0.250830 0.000000 Co\n0.000000 0.738134 0.500000 Co\n0.000000 0.292106 0.273670 O\n0.000000 0.292106 0.726330 O\n0.500000 0.729034 0.000000 O\n0.500000 0.267373 0.000000 O\n0.000000 0.501845 0.000000 O\n0.000000 0.707630 0.263894 O\n0.000000 0.003864 0.500000 O\n0.500000 0.310779 0.500000 O\n0.000000 0.707630 0.736106 O\n0.500000 0.689125 0.500000 O\n0.000000 0.989507 0.000000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 6.680821245919251,
"density_atomic": 0.0784133922158603,
"volume": 242.3055483646958,
"volume_molar": 7.679990100953609,
"formula_full": "Ba2 Nd2 Co4 O11",
"formula_reduced": "Ba2Nd2Co4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -139.67772669,
"energy_per_atom": -7.351459299473683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.56872669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.195000Z",
"spacegroup": 25
},
{
"id": "mp-1217267",
"created_at": "2022-09-04T14:44:25.304880Z",
"structure_string": "Th1 Hg1\n1.0\n5.496328 -1.750377 0.000000\n5.496328 1.750377 0.000000\n4.938897 0.000000 2.980056\nTh Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Th",
"Hg"
],
"chemical_system": "Hg-Th",
"density": 12.528674341397773,
"density_atomic": 0.03487958707355755,
"volume": 57.340128361674715,
"volume_molar": 17.265516209523668,
"formula_full": "Th1 Hg1",
"formula_reduced": "ThHg",
"formula_anonymous": "AB",
"energy": -7.92132853,
"energy_per_atom": -3.960664265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.92132853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.163000Z",
"spacegroup": 166
},
{
"id": "mp-676605",
"created_at": "2022-09-04T14:44:24.962512Z",
"structure_string": "Y6 O5 F8\n1.0\n5.516779 0.000000 0.000000\n0.073372 5.577314 0.000000\n0.233679 2.268601 8.422459\nY O F\n6 5 8\ndirect\n0.214737 0.932893 0.652755 Y\n0.192456 0.581375 0.339036 Y\n0.792118 0.730445 0.002789 Y\n0.218542 0.199929 0.022697 Y\n0.781859 0.397870 0.686518 Y\n0.785863 0.092781 0.345295 Y\n0.970411 0.738534 0.518100 O\n0.975838 0.908660 0.179141 O\n0.986432 0.418610 0.166415 O\n0.982276 0.052996 0.842132 O\n0.011261 0.248473 0.505246 O\n0.442336 0.153813 0.789802 F\n0.440677 0.865921 0.432663 F\n0.447136 0.832411 0.111011 F\n0.443321 0.301363 0.225033 F\n0.581395 0.741139 0.739001 F\n0.082771 0.559853 0.837775 F\n0.635394 0.371820 0.958886 F\n0.523112 0.362602 0.495115 F\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Y",
"O",
"F"
],
"chemical_system": "F-O-Y",
"density": 4.904547362424145,
"density_atomic": 0.07331688637277675,
"volume": 259.1490301892427,
"volume_molar": 8.213852303247943,
"formula_full": "Y6 O5 F8",
"formula_reduced": "Y6O5F8",
"formula_anonymous": "A5B6C8",
"energy": -159.23444798,
"energy_per_atom": -8.38076042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.10344798,
"band_gap": 5.0318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.103000Z",
"spacegroup": 1
},
{
"id": "mp-1039711",
"created_at": "2022-09-04T14:44:25.110926Z",
"structure_string": "Ce6 Mg6\n1.0\n5.330824 0.000000 0.000000\n0.000000 9.773167 0.000000\n0.000000 0.000000 6.075830\nCe Mg\n6 6\ndirect\n-0.000000 0.361665 0.667229 Ce\n-0.000000 0.138335 0.167229 Ce\n0.500000 -0.000000 0.339227 Ce\n-0.000000 0.861665 0.167229 Ce\n-0.000000 0.638335 0.667229 Ce\n0.500000 0.500000 0.839227 Ce\n-0.000000 -0.000000 0.669859 Mg\n0.500000 0.160364 0.828228 Mg\n0.500000 0.339636 0.328228 Mg\n-0.000000 0.500000 0.169859 Mg\n0.500000 0.660364 0.328228 Mg\n0.500000 0.839636 0.828228 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.17514300258922,
"density_atomic": 0.037909317697242366,
"volume": 316.54486888517425,
"volume_molar": 15.885647977352194,
"formula_full": "Ce6 Mg6",
"formula_reduced": "CeMg",
"formula_anonymous": "AB",
"energy": -43.96248762,
"energy_per_atom": -3.663540635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.96248762,
"band_gap": 0.0803000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.5925188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.175000Z",
"spacegroup": 38
},
{
"id": "mp-1180252",
"created_at": "2022-09-04T14:44:25.684926Z",
"structure_string": "Ni2 C8 Br6 N2\n1.0\n6.519507 0.000000 0.000000\n0.000000 9.332270 0.000000\n0.000000 4.346792 8.468524\nNi C Br N\n2 8 6 2\ndirect\n0.507011 0.998018 0.001669 Ni\n0.007011 0.001982 0.998331 Ni\n0.405846 0.732182 0.544297 C\n0.905846 0.267818 0.455703 C\n0.963340 0.649999 0.684415 C\n0.896960 0.774616 0.698629 C\n0.974225 0.501177 0.708756 C\n0.463340 0.350001 0.315585 C\n0.396960 0.225384 0.301371 C\n0.474225 0.498823 0.291244 C\n0.259940 0.199947 0.923313 Br\n0.292034 0.833249 0.351949 Br\n0.255989 0.855485 0.943350 Br\n0.759940 0.800053 0.076687 Br\n0.792034 0.166751 0.648051 Br\n0.755989 0.144515 0.056650 Br\n0.477655 0.665903 0.670871 N\n0.977655 0.334097 0.329129 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ni",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-N-Ni",
"density": 2.323380033952729,
"density_atomic": 0.03493515956488576,
"volume": 515.2402400386421,
"volume_molar": 17.238051392938285,
"formula_full": "Ni2 C8 Br6 N2",
"formula_reduced": "NiC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -96.80383493,
"energy_per_atom": -5.377990829444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.87783493,
"band_gap": 0.4231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.558000Z",
"spacegroup": 4
},
{
"id": "mp-755741",
"created_at": "2022-09-04T14:44:25.331028Z",
"structure_string": "Li4 Fe2 F8\n1.0\n2.868831 5.083604 0.000000\n-2.868831 5.083604 0.000000\n0.000000 0.316141 5.400081\nLi Fe F\n4 2 8\ndirect\n0.658455 0.938184 0.284699 Li\n0.938184 0.658455 0.784699 Li\n0.061816 0.341545 0.215301 Li\n0.341545 0.061816 0.715301 Li\n0.354103 0.645897 0.250000 Fe\n0.645897 0.354103 0.750000 Fe\n0.285785 0.003317 0.382379 F\n0.003317 0.285785 0.882379 F\n0.731932 0.503685 0.409306 F\n0.503685 0.731932 0.909306 F\n0.496315 0.268068 0.090694 F\n0.268068 0.496315 0.590694 F\n0.996683 0.714215 0.117621 F\n0.714215 0.996683 0.617621 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.072508792024174,
"density_atomic": 0.08888348777799669,
"volume": 157.50957067490023,
"volume_molar": 6.7753200403672675,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -80.29626329999999,
"energy_per_atom": -5.735447378571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.0882633,
"band_gap": 3.6802,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.533000Z",
"spacegroup": 15
},
{
"id": "mp-1176285",
"created_at": "2022-09-04T14:44:25.743781Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.459462 7.647828 0.000000\n-1.459462 7.647828 0.000000\n0.000000 0.525178 12.891685\nLi Mn Co O\n9 2 5 16\ndirect\n0.561810 0.561810 0.810928 Li\n0.438190 0.438190 0.189072 Li\n0.318437 0.318437 0.559195 Li\n0.187382 0.187382 0.937740 Li\n0.063440 0.063440 0.321215 Li\n0.936560 0.936560 0.678785 Li\n0.812618 0.812618 0.062260 Li\n0.681563 0.681563 0.440805 Li\n0.500000 0.500000 0.500000 Li\n0.121060 0.121060 0.618826 Mn\n0.878940 0.878940 0.381174 Mn\n0.000000 0.000000 0.000000 Co\n0.749600 0.749600 0.749217 Co\n0.625097 0.625097 0.125849 Co\n0.374903 0.374903 0.874151 Co\n0.250400 0.250400 0.250783 Co\n0.540930 0.540930 0.653998 O\n0.411998 0.411998 0.027166 O\n0.292209 0.292209 0.400404 O\n0.161053 0.161053 0.770990 O\n0.037958 0.037958 0.151846 O\n0.902047 0.902047 0.519219 O\n0.786050 0.786050 0.900497 O\n0.662551 0.662551 0.277965 O\n0.588002 0.588002 0.972834 O\n0.459070 0.459070 0.346002 O\n0.337449 0.337449 0.722035 O\n0.213950 0.213950 0.099503 O\n0.097953 0.097953 0.480781 O\n0.962042 0.962042 0.848154 O\n0.838947 0.838947 0.229010 O\n0.707791 0.707791 0.599596 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1717443843530395,
"density_atomic": 0.11119349820291921,
"volume": 287.78661088261265,
"volume_molar": 5.415910873682629,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.35807394,
"energy_per_atom": -6.542439810625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.84007394,
"band_gap": 1.2746999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.028000Z",
"spacegroup": 12
},
{
"id": "mp-1036130",
"created_at": "2022-09-04T14:44:25.701889Z",
"structure_string": "Na1 Mg14 Mn1 O16\n1.0\n8.524339 0.000000 0.000000\n0.000000 8.524339 0.000000\n0.000000 0.000000 4.326790\nNa Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251916 0.000000 0.500000 Mg\n0.748084 0.000000 0.500000 Mg\n0.254812 0.500000 0.500000 Mg\n0.745188 0.500000 0.500000 Mg\n0.000000 0.251916 0.500000 Mg\n0.500000 0.254812 0.500000 Mg\n0.000000 0.748084 0.500000 Mg\n0.500000 0.745188 0.500000 Mg\n0.255358 0.255358 0.000000 Mg\n0.744642 0.255358 0.000000 Mg\n0.255358 0.744642 0.000000 Mg\n0.744642 0.744642 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.237202 0.000000 O\n0.500000 0.233483 0.000000 O\n0.000000 0.762798 0.000000 O\n0.500000 0.766517 0.000000 O\n0.248504 0.248504 0.500000 O\n0.751496 0.248504 0.500000 O\n0.248504 0.751496 0.500000 O\n0.751496 0.751496 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.237202 0.000000 0.000000 O\n0.762798 0.000000 0.000000 O\n0.233483 0.500000 0.000000 O\n0.766517 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.560762529342177,
"density_atomic": 0.10178006778688349,
"volume": 314.4034062445759,
"volume_molar": 5.916817399463435,
"formula_full": "Na1 Mg14 Mn1 O16",
"formula_reduced": "NaMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -204.27022809,
"energy_per_atom": -6.3834446278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.61022809,
"band_gap": 0.4718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0024757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.867000Z",
"spacegroup": 123
},
{
"id": "mp-1211946",
"created_at": "2022-09-04T14:44:26.094357Z",
"structure_string": "Mg15 Pb3 S18 O72\n1.0\n7.277267 -12.604596 0.000000\n7.277267 12.604596 0.000000\n0.000000 0.000000 7.364277\nMg Pb S O\n15 3 18 72\ndirect\n0.653435 0.997472 0.958027 Mg\n0.346565 0.002528 0.041973 Mg\n0.344037 0.346565 0.958027 Mg\n0.655963 0.653435 0.041973 Mg\n0.002528 0.655963 0.958027 Mg\n0.997472 0.344037 0.041973 Mg\n0.997538 0.677473 0.551114 Mg\n0.002462 0.322527 0.448886 Mg\n0.679935 0.002462 0.551114 Mg\n0.320065 0.997538 0.448886 Mg\n0.322527 0.320065 0.551114 Mg\n0.677473 0.679935 0.448886 Mg\n0.333333 0.666667 0.498123 Mg\n0.666667 0.333333 0.501877 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.999748 Pb\n0.666667 0.333333 0.000252 Pb\n0.000000 0.000000 0.500000 Pb\n0.771433 0.868024 0.759039 S\n0.228567 0.131976 0.240961 S\n0.096591 0.228567 0.759039 S\n0.903409 0.771433 0.240961 S\n0.131976 0.903409 0.759039 S\n0.868024 0.096591 0.240961 S\n0.765355 0.561389 0.741271 S\n0.234645 0.438611 0.258729 S\n0.796034 0.234645 0.741271 S\n0.203966 0.765355 0.258729 S\n0.438611 0.203966 0.741271 S\n0.561389 0.796034 0.258729 S\n0.430475 0.894526 0.738207 S\n0.569525 0.105474 0.261793 S\n0.464051 0.569525 0.738207 S\n0.535949 0.430475 0.261793 S\n0.105474 0.535949 0.738207 S\n0.894526 0.464051 0.261793 S\n0.747769 0.452634 0.705912 O\n0.252231 0.547366 0.294088 O\n0.704865 0.252231 0.705912 O\n0.295135 0.747769 0.294088 O\n0.547366 0.295135 0.705912 O\n0.452634 0.704865 0.294088 O\n0.386033 0.895347 0.920320 O\n0.613967 0.104653 0.079680 O\n0.509315 0.613967 0.920320 O\n0.490685 0.386033 0.079680 O\n0.104653 0.490685 0.920320 O\n0.895347 0.509315 0.079680 O\n0.774160 0.829262 0.572584 O\n0.225840 0.170738 0.427416 O\n0.055102 0.225840 0.572584 O\n0.944898 0.774160 0.427416 O\n0.170738 0.944898 0.572584 O\n0.829262 0.055102 0.427416 O\n0.543429 0.619913 0.595498 O\n0.456571 0.380087 0.404502 O\n0.076484 0.456571 0.595498 O\n0.923516 0.543429 0.404502 O\n0.380087 0.923516 0.595498 O\n0.619913 0.076484 0.404502 O\n0.879264 0.957075 0.803689 O\n0.120736 0.042925 0.196311 O\n0.077810 0.120736 0.803689 O\n0.922190 0.879264 0.196311 O\n0.042925 0.922190 0.803689 O\n0.957075 0.077810 0.196311 O\n0.547884 0.969431 0.744079 O\n0.452116 0.030569 0.255921 O\n0.421547 0.452116 0.744079 O\n0.578453 0.547884 0.255921 O\n0.030569 0.578453 0.744079 O\n0.969431 0.421547 0.255921 O\n0.696726 0.910822 0.760230 O\n0.303274 0.089178 0.239770 O\n0.214096 0.303274 0.760230 O\n0.785904 0.696726 0.239770 O\n0.089178 0.785904 0.760230 O\n0.910822 0.214096 0.239770 O\n0.711494 0.559291 0.914437 O\n0.288506 0.440709 0.085563 O\n0.847798 0.288506 0.914437 O\n0.152202 0.711494 0.085563 O\n0.440709 0.152202 0.914437 O\n0.559291 0.847798 0.085563 O\n0.724987 0.594142 0.587832 O\n0.275013 0.405858 0.412168 O\n0.869155 0.275013 0.587832 O\n0.130845 0.724987 0.412168 O\n0.405858 0.130845 0.587832 O\n0.594142 0.869155 0.412168 O\n0.412887 0.785909 0.701600 O\n0.587113 0.214091 0.298400 O\n0.373022 0.587113 0.701600 O\n0.626978 0.412887 0.298400 O\n0.214091 0.626978 0.701600 O\n0.785909 0.373022 0.298400 O\n0.882618 0.635430 0.759505 O\n0.117382 0.364570 0.240495 O\n0.752811 0.117382 0.759505 O\n0.247189 0.882618 0.240495 O\n0.364570 0.247189 0.759505 O\n0.635430 0.752811 0.240495 O\n0.739204 0.782389 0.891579 O\n0.260796 0.217611 0.108421 O\n0.043185 0.260796 0.891579 O\n0.956815 0.739204 0.108421 O\n0.217611 0.956815 0.891579 O\n0.782389 0.043185 0.108421 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mg",
"Pb",
"S",
"O"
],
"chemical_system": "Mg-O-Pb-S",
"density": 3.337412236966548,
"density_atomic": 0.07994041610355418,
"volume": 1351.006227689604,
"volume_molar": 7.533286732206856,
"formula_full": "Mg15 Pb3 S18 O72",
"formula_reduced": "Mg5Pb(SO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -716.5944463500001,
"energy_per_atom": -6.635133762500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -667.13044635,
"band_gap": 5.0961,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.853000Z",
"spacegroup": 147
}
]
}