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=formation_energy_per_atom&page=35",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=33",
"results": [
{
"id": "mp-757007",
"created_at": "2022-09-04T14:43:59.195915Z",
"structure_string": "Li12 Co4 P4 O20\n1.0\n4.966053 0.000000 0.000000\n0.000000 5.434480 0.000000\n0.000000 0.000000 15.783185\nLi Co P O\n12 4 4 20\ndirect\n0.006874 0.662205 0.595982 Li\n0.006874 0.162205 0.904018 Li\n0.006709 0.668842 0.002598 Li\n0.006709 0.168842 0.497402 Li\n0.491459 0.332265 0.802243 Li\n0.491459 0.832265 0.697757 Li\n0.506874 0.337795 0.404018 Li\n0.506874 0.837795 0.095982 Li\n0.506709 0.331158 0.997402 Li\n0.506709 0.831158 0.502598 Li\n0.991459 0.167735 0.302243 Li\n0.991459 0.667735 0.197757 Li\n0.005709 0.174180 0.703423 Co\n0.005709 0.674180 0.796577 Co\n0.505709 0.325820 0.203423 Co\n0.505709 0.825820 0.296577 Co\n0.000289 0.166436 0.098280 P\n0.000289 0.666436 0.401720 P\n0.500289 0.333564 0.598280 P\n0.500289 0.833564 0.901720 P\n0.103340 0.334918 0.805716 O\n0.103340 0.834918 0.694284 O\n0.107739 0.310182 0.019939 O\n0.107739 0.810182 0.480061 O\n0.101419 0.396249 0.401669 O\n0.101419 0.896249 0.098331 O\n0.095344 0.297929 0.181703 O\n0.095344 0.797929 0.318297 O\n0.184919 0.327942 0.596170 O\n0.184919 0.827942 0.903830 O\n0.603340 0.665082 0.194284 O\n0.603340 0.165082 0.305716 O\n0.607739 0.189818 0.519939 O\n0.607739 0.689818 0.980061 O\n0.601419 0.103751 0.901669 O\n0.601419 0.603751 0.598331 O\n0.595344 0.202071 0.681703 O\n0.595344 0.702071 0.818297 O\n0.684919 0.172058 0.096170 O\n0.684919 0.672058 0.403830 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.9741110220101508,
"density_atomic": 0.09390657460445971,
"volume": 425.95526637493134,
"volume_molar": 6.412906428932829,
"formula_full": "Li12 Co4 P4 O20",
"formula_reduced": "Li3CoPO5",
"formula_anonymous": "ABC3D5",
"energy": -267.94323665,
"energy_per_atom": -6.69858091625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.65123665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0014244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.151000Z",
"spacegroup": 33
},
{
"id": "mp-862838",
"created_at": "2022-09-04T14:44:10.337304Z",
"structure_string": "Pm1 Al1 Cu2\n1.0\n0.000000 3.279076 3.279076\n3.279076 0.000000 3.279076\n3.279076 3.279076 0.000000\nPm Al Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Pm",
"density": 7.042756018604815,
"density_atomic": 0.05672513629332799,
"volume": 70.51547623113389,
"volume_molar": 10.616353090558063,
"formula_full": "Pm1 Al1 Cu2",
"formula_reduced": "PmAlCu2",
"formula_anonymous": "ABC2",
"energy": -17.86597869,
"energy_per_atom": -4.4664946725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.86597869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.214000Z",
"spacegroup": 225
},
{
"id": "mp-1222864",
"created_at": "2022-09-04T14:43:59.182697Z",
"structure_string": "La1 Pr3 Ga4 O12\n1.0\n7.859511 0.000000 0.000000\n0.000000 5.538512 0.000000\n0.000000 0.002281 5.570123\nLa Pr Ga O\n1 3 4 12\ndirect\n0.500000 0.492098 0.531320 La\n0.500000 0.009332 0.036676 Pr\n0.000000 0.509614 0.462312 Pr\n0.000000 0.991321 0.963007 Pr\n0.249358 0.000110 0.500438 Ga\n0.750398 0.499984 0.999055 Ga\n0.750642 0.000110 0.500438 Ga\n0.249602 0.499984 0.999055 Ga\n0.500000 0.579173 0.985582 O\n0.500000 0.924527 0.483167 O\n0.000000 0.421250 0.017267 O\n0.000000 0.079627 0.517107 O\n0.291278 0.213773 0.786960 O\n0.708631 0.283165 0.284187 O\n0.792636 0.783584 0.215774 O\n0.206320 0.715913 0.715367 O\n0.207364 0.783584 0.215774 O\n0.793680 0.715913 0.715367 O\n0.708722 0.213773 0.786960 O\n0.291369 0.283165 0.284187 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Pr",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Pr",
"density": 7.071170447823223,
"density_atomic": 0.0824853047197975,
"volume": 242.4674318406167,
"volume_molar": 7.300865021299499,
"formula_full": "La1 Pr3 Ga4 O12",
"formula_reduced": "LaPr3(GaO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -151.78893566,
"energy_per_atom": -7.589446783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.54493566,
"band_gap": 3.4840000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.082000Z",
"spacegroup": 6
},
{
"id": "mp-556522",
"created_at": "2022-09-04T14:43:59.191577Z",
"structure_string": "K6 Cu4 Bi10 S20\n1.0\n4.057851 0.000000 0.000000\n0.000000 14.404692 0.000000\n0.000000 0.000000 17.887246\nK Cu Bi S\n6 4 10 20\ndirect\n0.500000 0.975135 0.246623 K\n0.500000 0.024865 0.753377 K\n0.000000 0.475135 0.253377 K\n0.000000 0.524865 0.746623 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.218360 0.248059 Cu\n0.500000 0.718360 0.251941 Cu\n0.500000 0.281640 0.748059 Cu\n0.000000 0.781640 0.751941 Cu\n0.000000 0.719528 0.403225 Bi\n0.500000 0.231475 0.396442 Bi\n0.000000 0.280472 0.596775 Bi\n0.000000 0.268525 0.896442 Bi\n0.500000 0.768525 0.603558 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.731475 0.103558 Bi\n0.500000 0.219528 0.096775 Bi\n0.500000 0.780472 0.903225 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.799638 0.265916 S\n0.500000 0.123393 0.946693 S\n0.500000 0.299638 0.234084 S\n0.500000 0.876607 0.053307 S\n0.000000 0.662552 0.963202 S\n0.500000 0.405715 0.639676 S\n0.000000 0.200362 0.734084 S\n0.000000 0.337448 0.036798 S\n0.000000 0.905715 0.860324 S\n0.500000 0.162552 0.536798 S\n0.000000 0.118052 0.351327 S\n0.000000 0.881948 0.648673 S\n0.000000 0.376607 0.446693 S\n0.500000 0.837448 0.463202 S\n0.000000 0.094285 0.139676 S\n0.500000 0.618052 0.148673 S\n0.000000 0.623393 0.553307 S\n0.500000 0.700362 0.765916 S\n0.500000 0.381948 0.851327 S\n0.500000 0.594285 0.360324 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Cu",
"Bi",
"S"
],
"chemical_system": "Bi-Cu-K-S",
"density": 5.113814080367294,
"density_atomic": 0.03825748694324272,
"volume": 1045.5469816755713,
"volume_molar": 15.741077737108577,
"formula_full": "K6 Cu4 Bi10 S20",
"formula_reduced": "K3Cu2(BiS2)5",
"formula_anonymous": "A2B3C5D10",
"energy": -178.36821624000004,
"energy_per_atom": -4.459205406000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.30821624000004,
"band_gap": 0.5758000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.743000Z",
"spacegroup": 58
},
{
"id": "mp-1173423",
"created_at": "2022-09-04T14:43:59.194167Z",
"structure_string": "Nd2 Th3 O9\n1.0\n-1.989962 1.989962 14.148940\n1.989962 -1.989962 14.148940\n1.989962 1.989962 -14.148940\nNd Th O\n2 3 9\ndirect\n0.443831 0.943831 0.500000 Nd\n0.056169 0.556169 0.500000 Nd\n0.650367 0.150367 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.849633 0.349633 0.500000 Th\n0.105984 0.105984 0.000000 O\n0.697212 0.697212 0.000000 O\n0.302788 0.302788 0.000000 O\n0.894016 0.894016 0.000000 O\n0.405049 0.405049 0.000000 O\n0.000000 0.000000 0.000000 O\n0.594951 0.594951 0.000000 O\n0.203429 0.203429 0.000000 O\n0.796571 0.796571 0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Th",
"O"
],
"chemical_system": "Nd-O-Th",
"density": 8.362052738848124,
"density_atomic": 0.06246756435443895,
"volume": 224.11630971498187,
"volume_molar": 9.640428312252688,
"formula_full": "Nd2 Th3 O9",
"formula_reduced": "Nd2Th3O9",
"formula_anonymous": "A2B3C9",
"energy": -133.81321324,
"energy_per_atom": -9.55808666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.63021324,
"band_gap": 2.5085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.881000Z",
"spacegroup": 119
},
{
"id": "mp-642653",
"created_at": "2022-09-04T14:43:59.218290Z",
"structure_string": "Ba2 H4 O6\n1.0\n4.024363 0.000000 0.000000\n0.000000 6.146455 0.000000\n0.000000 0.000000 6.773300\nBa H O\n2 4 6\ndirect\n0.000000 0.163867 0.745160 Ba\n0.000000 0.836133 0.245160 Ba\n0.205741 0.631685 0.800628 H\n0.794259 0.631685 0.800628 H\n0.794259 0.368315 0.300628 H\n0.205741 0.368315 0.300628 H\n0.000000 0.717326 0.846590 O\n0.000000 0.282674 0.346590 O\n0.500000 0.471468 0.741541 O\n0.500000 0.528532 0.241541 O\n0.500000 0.943084 0.522511 O\n0.500000 0.056916 0.022511 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.713555742203496,
"density_atomic": 0.07162408396722415,
"volume": 167.5414097511015,
"volume_molar": 8.407982938749747,
"formula_full": "Ba2 H4 O6",
"formula_reduced": "BaH2O3",
"formula_anonymous": "AB2C3",
"energy": -64.25552565999999,
"energy_per_atom": -5.354627138333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.13352566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.033000Z",
"spacegroup": 26
},
{
"id": "mp-1223867",
"created_at": "2022-09-04T14:43:59.260455Z",
"structure_string": "K3 I2 Br1\n1.0\n2.475847 -4.288293 0.000000\n2.475847 4.288293 0.000000\n0.000000 0.000000 12.247674\nK I Br\n3 2 1\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.151081 K\n0.666667 0.333333 0.848919 K\n0.333333 0.666667 0.673528 I\n0.666667 0.333333 0.326472 I\n0.000000 0.000000 0.000000 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"I",
"Br"
],
"chemical_system": "Br-I-K",
"density": 2.8796607100131824,
"density_atomic": 0.02307062619053432,
"volume": 260.0709642836547,
"volume_molar": 26.10306590841835,
"formula_full": "K3 I2 Br1",
"formula_reduced": "K3I2Br",
"formula_anonymous": "AB2C3",
"energy": -18.76334525,
"energy_per_atom": -3.1272242083333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.47134525,
"band_gap": 3.731,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.556000Z",
"spacegroup": 164
},
{
"id": "mp-25400",
"created_at": "2022-09-04T14:43:59.411674Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n6.399122 0.000000 0.000000\n0.000000 5.114681 0.000000\n0.000000 0.521189 8.581733\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.009095 0.750742 0.779027 Li\n0.990905 0.249258 0.220973 Li\n0.509095 0.249258 0.220973 Li\n0.490905 0.750742 0.779027 Li\n0.750000 0.794575 0.342052 Ti\n0.250000 0.205425 0.657948 Ti\n0.250000 0.712825 0.423315 P\n0.750000 0.287175 0.576685 P\n0.750000 0.731063 0.054061 C\n0.250000 0.268937 0.945939 C\n0.750000 0.530710 0.160201 O\n0.750000 0.961480 0.114213 O\n0.250000 0.469290 0.839799 O\n0.943905 0.182926 0.668353 O\n0.556095 0.182926 0.668353 O\n0.750000 0.181160 0.410715 O\n0.250000 0.818840 0.589285 O\n0.443905 0.817074 0.331647 O\n0.056095 0.817074 0.331647 O\n0.250000 0.408597 0.436646 O\n0.750000 0.700593 0.909343 O\n0.250000 0.299407 0.090657 O\n0.750000 0.591403 0.563354 O\n0.250000 0.038520 0.885787 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.562611109643796,
"density_atomic": 0.08544709474855043,
"volume": 280.8755531200451,
"volume_molar": 7.047800487215703,
"formula_full": "Li4 Ti2 P2 C2 O14",
"formula_reduced": "Li2TiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -183.74824399,
"energy_per_atom": -7.656176832916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.13024399,
"band_gap": 0.2118000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.643000Z",
"spacegroup": 11
},
{
"id": "mp-976903",
"created_at": "2022-09-04T14:43:59.414214Z",
"structure_string": "Na1 Nd3\n1.0\n5.180249 0.000000 0.000000\n0.000000 5.180249 0.000000\n0.000000 0.000000 5.180249\nNa Nd\n1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Nd"
],
"chemical_system": "Na-Nd",
"density": 5.443663201722227,
"density_atomic": 0.02877451979678175,
"volume": 139.01187676631096,
"volume_molar": 20.92872722996246,
"formula_full": "Na1 Nd3",
"formula_reduced": "NaNd3",
"formula_anonymous": "AB3",
"energy": -14.63759775,
"energy_per_atom": -3.6593994375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.63759775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.216000Z",
"spacegroup": 221
},
{
"id": "mp-1197956",
"created_at": "2022-09-04T14:43:59.422571Z",
"structure_string": "Nd8 Sb16 Ir12\n1.0\n4.585406 0.000000 0.000000\n0.000000 11.072759 0.000000\n0.000000 0.000000 16.316719\nNd Sb Ir\n8 16 12\ndirect\n0.250000 0.748122 0.506680 Nd\n0.250000 0.751878 0.006680 Nd\n0.750000 0.251878 0.493320 Nd\n0.750000 0.248122 0.993320 Nd\n0.250000 0.589173 0.751410 Nd\n0.250000 0.910827 0.251410 Nd\n0.750000 0.410827 0.248590 Nd\n0.750000 0.089173 0.748590 Nd\n0.250000 0.275087 0.649790 Sb\n0.250000 0.224913 0.149790 Sb\n0.750000 0.724913 0.350210 Sb\n0.750000 0.775087 0.850210 Sb\n0.250000 0.886794 0.710597 Sb\n0.250000 0.613206 0.210597 Sb\n0.750000 0.113206 0.289403 Sb\n0.750000 0.386794 0.789403 Sb\n0.250000 0.062666 0.894216 Sb\n0.250000 0.437334 0.394216 Sb\n0.750000 0.937334 0.105784 Sb\n0.750000 0.562666 0.605784 Sb\n0.250000 0.447059 0.931598 Sb\n0.250000 0.052941 0.431598 Sb\n0.750000 0.552941 0.068402 Sb\n0.750000 0.947059 0.568402 Sb\n0.250000 0.466023 0.556233 Ir\n0.250000 0.033977 0.056233 Ir\n0.750000 0.533977 0.443767 Ir\n0.750000 0.966023 0.943767 Ir\n0.250000 0.056394 0.592387 Ir\n0.250000 0.443606 0.092387 Ir\n0.750000 0.943606 0.407613 Ir\n0.750000 0.556394 0.907613 Ir\n0.250000 0.276892 0.817564 Ir\n0.250000 0.223108 0.317564 Ir\n0.750000 0.723108 0.182436 Ir\n0.750000 0.776892 0.682436 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nd",
"Sb",
"Ir"
],
"chemical_system": "Ir-Nd-Sb",
"density": 10.841154010664523,
"density_atomic": 0.043454626751759096,
"volume": 828.4503329335967,
"volume_molar": 13.858456993319397,
"formula_full": "Nd8 Sb16 Ir12",
"formula_reduced": "Nd2Sb4Ir3",
"formula_anonymous": "A2B3C4",
"energy": -235.44686987,
"energy_per_atom": -6.540190829722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.44686987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0244324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.879000Z",
"spacegroup": 62
},
{
"id": "mp-1025439",
"created_at": "2022-09-04T14:44:07.200924Z",
"structure_string": "Cs2 Cu2 C4\n1.0\n4.936738 0.000000 0.000000\n0.000000 4.936738 0.000000\n0.000000 0.000000 9.225281\nCs Cu C\n2 2 4\ndirect\n0.500000 0.500000 0.250000 Cs\n0.500000 0.500000 0.750000 Cs\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.372858 0.000000 0.000000 C\n0.627142 0.000000 0.000000 C\n0.000000 0.372858 0.500000 C\n0.000000 0.627142 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"C"
],
"chemical_system": "C-Cs-Cu",
"density": 3.2566752311877023,
"density_atomic": 0.03558198932808458,
"volume": 224.8328480523056,
"volume_molar": 16.924688230533455,
"formula_full": "Cs2 Cu2 C4",
"formula_reduced": "CsCuC2",
"formula_anonymous": "ABC2",
"energy": -44.71144189,
"energy_per_atom": -5.58893023625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.71144189,
"band_gap": 1.7321,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.207000Z",
"spacegroup": 131
},
{
"id": "mp-1275484",
"created_at": "2022-09-04T14:43:57.989467Z",
"structure_string": "Mg8 Mn4 Sb4 O24\n1.0\n-0.225884 5.402708 -0.000004\n0.000002 -0.000006 7.556376\n10.617958 -0.419061 0.000003\nMg Mn Sb O\n8 4 4 24\ndirect\n0.569813 0.749999 0.263966 Mg\n0.569807 0.749998 0.763967 Mg\n0.430191 0.250000 0.236035 Mg\n0.430188 0.250001 0.736035 Mg\n0.026940 0.750000 0.016397 Mg\n0.026933 0.749998 0.516400 Mg\n0.973059 0.250002 0.483603 Mg\n0.973065 0.250001 0.983601 Mg\n0.000002 0.500004 0.749996 Mn\n0.999972 0.000003 0.749996 Mn\n0.000022 0.499990 0.250003 Mn\n0.000002 0.000008 0.249993 Mn\n0.499998 0.500000 0.000004 Sb\n0.500006 0.499999 0.499998 Sb\n0.499995 0.000000 0.000002 Sb\n0.500003 0.999999 0.499997 Sb\n0.581561 0.250000 0.432305 O\n0.581558 0.249999 0.932313 O\n0.418440 0.750001 0.067697 O\n0.418442 0.750000 0.567687 O\n0.925359 0.749998 0.195289 O\n0.925370 0.750001 0.695292 O\n0.074644 0.250001 0.304714 O\n0.074628 0.250000 0.804707 O\n0.679384 0.435491 0.165253 O\n0.679380 0.435491 0.665248 O\n0.320619 0.935490 0.334748 O\n0.320616 0.935491 0.834751 O\n0.679382 0.064511 0.165252 O\n0.679378 0.064508 0.665247 O\n0.320624 0.564510 0.334749 O\n0.320618 0.564509 0.834751 O\n0.198549 0.071298 0.079053 O\n0.198535 0.071301 0.579037 O\n0.801450 0.571297 0.420949 O\n0.801468 0.571302 0.920963 O\n0.198550 0.428702 0.079052 O\n0.198532 0.428699 0.579036 O\n0.801452 0.928702 0.420950 O\n0.801468 0.928698 0.920963 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mg-Mn-O-Sb",
"density": 4.931476690415886,
"density_atomic": 0.09242961700889767,
"volume": 432.7617196136324,
"volume_molar": 6.515379977632367,
"formula_full": "Mg8 Mn4 Sb4 O24",
"formula_reduced": "Mg2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -279.14233044,
"energy_per_atom": -6.978558261000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.98233044,
"band_gap": 1.4181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.058000Z",
"spacegroup": 11
}
]
}