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=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12179",
"results": [
{
"id": "mp-887906",
"created_at": "2022-09-04T14:48:19.901067Z",
"structure_string": "Li5 Cu2 Ni3 O10\n1.0\n5.033986 0.000000 0.000000\n-0.998116 5.032392 0.000000\n-1.709843 -2.609682 6.995956\nLi Cu Ni O\n5 2 3 10\ndirect\n0.395889 0.091880 0.404337 Li\n0.816144 0.718959 0.784313 Li\n0.500000 0.500000 0.500000 Li\n0.183856 0.281041 0.215687 Li\n0.604111 0.908120 0.595663 Li\n0.705644 0.305681 0.696154 Cu\n0.294356 0.694319 0.303846 Cu\n0.000000 0.500000 0.000000 Ni\n0.903105 0.101768 0.897547 Ni\n0.096895 0.898232 0.102453 Ni\n0.318729 0.394106 0.863104 O\n0.467148 0.837556 0.932191 O\n0.072757 0.238017 0.529999 O\n0.741931 0.001846 0.239555 O\n0.105914 0.571155 0.661841 O\n0.894086 0.428845 0.338159 O\n0.258069 0.998154 0.760445 O\n0.927243 0.761983 0.470001 O\n0.532852 0.162444 0.067809 O\n0.681271 0.605894 0.136896 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 4.664795034010372,
"density_atomic": 0.11284867379783149,
"volume": 177.22848950648742,
"volume_molar": 5.336474552451251,
"formula_full": "Li5 Cu2 Ni3 O10",
"formula_reduced": "Li5Cu2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -61.93641011,
"energy_per_atom": -3.0968205054999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.66341011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0996917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.847000Z",
"spacegroup": 2
},
{
"id": "mp-861984",
"created_at": "2022-09-04T14:48:20.422671Z",
"structure_string": "Er2 Ir1 Pd1\n1.0\n0.000000 3.433568 3.433568\n3.433568 0.000000 3.433568\n3.433568 3.433568 0.000000\nEr Ir Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Ir",
"Pd"
],
"chemical_system": "Er-Ir-Pd",
"density": 12.986501926013476,
"density_atomic": 0.04940751797300236,
"volume": 80.95933906628767,
"volume_molar": 12.188713392343782,
"formula_full": "Er2 Ir1 Pd1",
"formula_reduced": "Er2IrPd",
"formula_anonymous": "ABC2",
"energy": -27.00773743,
"energy_per_atom": -6.7519343575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.00773743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0114693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.114000Z",
"spacegroup": 225
},
{
"id": "mp-771313",
"created_at": "2022-09-04T14:48:19.908467Z",
"structure_string": "Li7 Mn3 W2 O16\n1.0\n2.931031 5.129215 0.000000\n-2.931031 5.129215 0.000000\n0.000000 0.032180 9.651733\nLi Mn W O\n7 3 2 16\ndirect\n0.826738 0.335032 0.207479 Li\n0.673903 0.673903 0.903153 Li\n0.993046 0.993046 0.997685 Li\n0.998219 0.998219 0.484160 Li\n0.335032 0.826738 0.207479 Li\n0.170626 0.170626 0.715170 Li\n0.333791 0.333791 0.408411 Li\n0.821141 0.821141 0.232857 Mn\n0.660094 0.163333 0.716602 Mn\n0.163333 0.660094 0.716602 Mn\n0.646839 0.646839 0.484959 W\n0.328591 0.328591 0.992377 W\n0.827956 0.337609 0.590160 O\n0.517225 0.517225 0.356320 O\n0.692338 0.692338 0.112008 O\n0.983383 0.983383 0.292239 O\n0.992955 0.992955 0.805208 O\n0.337609 0.827956 0.590160 O\n0.961435 0.538049 0.355606 O\n0.538049 0.961435 0.355606 O\n0.169072 0.169072 0.073310 O\n0.834805 0.834805 0.603232 O\n0.501418 0.043403 0.842283 O\n0.043403 0.501418 0.842283 O\n0.344828 0.344828 0.612086 O\n0.649257 0.171668 0.088632 O\n0.483450 0.483450 0.833123 O\n0.171668 0.649257 0.088632 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-W",
"density": 4.789664138669778,
"density_atomic": 0.09648313821739506,
"volume": 290.20614915023407,
"volume_molar": 6.241650998572371,
"formula_full": "Li7 Mn3 W2 O16",
"formula_reduced": "Li7Mn3(WO8)2",
"formula_anonymous": "A2B3C7D16",
"energy": -204.81931244,
"energy_per_atom": -7.3149754442857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.94731244,
"band_gap": 0.0704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.283000Z",
"spacegroup": 8
},
{
"id": "mp-530146",
"created_at": "2022-09-04T14:48:19.928361Z",
"structure_string": "Mg12 Al24 O48\n1.0\n2.885372 -4.997611 0.000000\n2.885372 4.997611 0.000000\n0.000000 0.000000 28.334062\nMg Al O\n12 24 48\ndirect\n0.333333 0.666667 0.977107 Mg\n0.666667 0.333333 0.999149 Mg\n0.666667 0.333333 0.810473 Mg\n0.000000 0.000000 0.832113 Mg\n0.000000 0.000000 0.645031 Mg\n0.333333 0.666667 0.479478 Mg\n0.666667 0.333333 0.688977 Mg\n0.666667 0.333333 0.312911 Mg\n0.000000 0.000000 0.520875 Mg\n0.000000 0.000000 0.145921 Mg\n0.333333 0.666667 0.354392 Mg\n0.666667 0.333333 0.186955 Mg\n0.828465 0.656931 0.917018 Al\n0.828465 0.171535 0.917018 Al\n0.164119 0.328237 0.749567 Al\n0.343069 0.171535 0.917018 Al\n0.164119 0.835881 0.749567 Al\n0.333333 0.666667 0.857105 Al\n0.333333 0.666667 0.666495 Al\n0.500053 0.000106 0.583496 Al\n0.671763 0.835881 0.749567 Al\n0.500053 0.499947 0.583496 Al\n0.666667 0.333333 0.500148 Al\n0.833185 0.666369 0.416840 Al\n0.999894 0.499947 0.583496 Al\n0.833185 0.166815 0.416840 Al\n0.667402 0.833701 0.250282 Al\n0.000000 0.000000 0.333764 Al\n0.166299 0.332598 0.250282 Al\n0.333631 0.166815 0.416840 Al\n0.166299 0.833701 0.250282 Al\n0.005352 0.502676 0.083756 Al\n0.333333 0.666667 0.167643 Al\n0.497324 0.994648 0.083756 Al\n0.497324 0.502676 0.083756 Al\n0.000000 0.000000 0.021553 Al\n0.513818 0.486182 0.953305 O\n0.666667 0.333333 0.880036 O\n0.513818 0.027636 0.953305 O\n0.972364 0.486182 0.953305 O\n0.846396 0.153604 0.785381 O\n0.680325 0.840163 0.879130 O\n0.000000 0.000000 0.955945 O\n0.159837 0.319675 0.879130 O\n0.000000 0.000000 0.713465 O\n0.846396 0.692792 0.785381 O\n0.159837 0.840163 0.879130 O\n0.307208 0.153604 0.785381 O\n0.184991 0.815009 0.622731 O\n0.041763 0.520882 0.711244 O\n0.479118 0.958237 0.711244 O\n0.333333 0.666667 0.791876 O\n0.333333 0.666667 0.548537 O\n0.184991 0.369983 0.622731 O\n0.479118 0.520882 0.711244 O\n0.630017 0.815009 0.622731 O\n0.517968 0.482032 0.455959 O\n0.369789 0.184895 0.544003 O\n0.815105 0.630211 0.544003 O\n0.517968 0.035937 0.455959 O\n0.666667 0.333333 0.618901 O\n0.666667 0.333333 0.381801 O\n0.815105 0.184895 0.544003 O\n0.964063 0.482032 0.455959 O\n0.851342 0.148658 0.289151 O\n0.703084 0.851542 0.377028 O\n0.000000 0.000000 0.214940 O\n0.148458 0.296916 0.377028 O\n0.000000 0.000000 0.451406 O\n0.851342 0.702683 0.289151 O\n0.148458 0.851542 0.377028 O\n0.297317 0.148658 0.289151 O\n0.185759 0.814241 0.123302 O\n0.035548 0.517774 0.210379 O\n0.482226 0.964452 0.210379 O\n0.333333 0.666667 0.284620 O\n0.333333 0.666667 0.048052 O\n0.185759 0.371518 0.123302 O\n0.482226 0.517774 0.210379 O\n0.628482 0.814241 0.123302 O\n0.339020 0.169510 0.045589 O\n0.830490 0.660980 0.045589 O\n0.666667 0.333333 0.115849 O\n0.830490 0.169510 0.045589 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.4691843742165744,
"density_atomic": 0.10279599359191867,
"volume": 817.1524693215639,
"volume_molar": 5.858341895995284,
"formula_full": "Mg12 Al24 O48",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -628.83124715,
"energy_per_atom": -7.4860862755952375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.85524715,
"band_gap": 4.1229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.931000Z",
"spacegroup": 156
},
{
"id": "mp-1208905",
"created_at": "2022-09-04T14:48:19.937196Z",
"structure_string": "Sm4 Al18 Rh6\n1.0\n3.833368 -6.553985 0.000000\n3.833368 6.553985 0.000000\n0.000000 0.000000 9.558199\nSm Al Rh\n4 18 6\ndirect\n0.994623 0.669841 0.250000 Sm\n0.005377 0.330159 0.750000 Sm\n0.669841 0.994623 0.250000 Sm\n0.330159 0.005377 0.750000 Sm\n0.128797 0.128797 0.250000 Al\n0.871203 0.871203 0.750000 Al\n0.002780 0.335104 0.073024 Al\n0.997220 0.664896 0.926976 Al\n0.997220 0.664896 0.573024 Al\n0.335104 0.002780 0.426976 Al\n0.002780 0.335104 0.426976 Al\n0.664896 0.997220 0.573024 Al\n0.664896 0.997220 0.926976 Al\n0.335104 0.002780 0.073024 Al\n0.334096 0.334096 0.549128 Al\n0.665904 0.665904 0.450872 Al\n0.665904 0.665904 0.049128 Al\n0.334096 0.334096 0.950872 Al\n0.338450 0.546752 0.250000 Al\n0.661550 0.453248 0.750000 Al\n0.546752 0.338450 0.250000 Al\n0.453248 0.661550 0.750000 Al\n0.671388 0.328612 0.000000 Rh\n0.328612 0.671388 0.000000 Rh\n0.328612 0.671388 0.500000 Rh\n0.671388 0.328612 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Rh"
],
"chemical_system": "Al-Rh-Sm",
"density": 5.893380089755033,
"density_atomic": 0.05829965855612675,
"volume": 480.2772553640875,
"volume_molar": 10.329632984389287,
"formula_full": "Sm4 Al18 Rh6",
"formula_reduced": "Sm2(Al3Rh)3",
"formula_anonymous": "A2B3C9",
"energy": -153.60368188,
"energy_per_atom": -5.485845781428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.60368188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.179000Z",
"spacegroup": 63
},
{
"id": "mp-1197362",
"created_at": "2022-09-04T14:48:19.941307Z",
"structure_string": "Y4 C12 O32\n1.0\n7.287042 0.000000 0.000000\n0.000000 8.512693 0.000000\n0.000000 0.000000 12.949147\nY C O\n4 12 32\ndirect\n0.260426 0.032424 0.702723 Y\n0.760426 0.467576 0.297277 Y\n0.739574 0.532424 0.797277 Y\n0.239574 0.967576 0.202723 Y\n0.973867 0.860009 0.762047 C\n0.473867 0.639991 0.237953 C\n0.026133 0.360009 0.737953 C\n0.526133 0.139991 0.262047 C\n0.406331 0.786892 0.955387 C\n0.906331 0.713108 0.044613 C\n0.593669 0.286892 0.544613 C\n0.093669 0.213108 0.455387 C\n0.040187 0.768056 0.396399 C\n0.540187 0.731944 0.603601 C\n0.959813 0.268056 0.103601 C\n0.459813 0.231944 0.896399 C\n0.964919 0.957922 0.685489 O\n0.464919 0.542078 0.314511 O\n0.035081 0.457922 0.814511 O\n0.535081 0.042078 0.185489 O\n0.836115 0.773888 0.786575 O\n0.336115 0.726112 0.213425 O\n0.163885 0.273888 0.713425 O\n0.663885 0.226112 0.286575 O\n0.479884 0.700345 0.898248 O\n0.979884 0.799655 0.101752 O\n0.520116 0.200345 0.601752 O\n0.020116 0.299655 0.398248 O\n0.334706 0.872940 0.013153 O\n0.834706 0.627060 0.986847 O\n0.665294 0.372940 0.486847 O\n0.165294 0.127060 0.513153 O\n0.107610 0.765706 0.486692 O\n0.607610 0.734294 0.513308 O\n0.892390 0.265706 0.013308 O\n0.392390 0.234294 0.986692 O\n0.449152 0.850121 0.637106 O\n0.949152 0.649879 0.362894 O\n0.550848 0.350121 0.862894 O\n0.050848 0.149879 0.137106 O\n0.128746 0.854339 0.812933 O\n0.628746 0.645661 0.187067 O\n0.871254 0.354339 0.687067 O\n0.371254 0.145661 0.312933 O\n0.564653 0.607354 0.659249 O\n0.064653 0.892646 0.340751 O\n0.435347 0.107354 0.840751 O\n0.935347 0.392646 0.159249 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Y",
"C",
"O"
],
"chemical_system": "C-O-Y",
"density": 2.091488285503453,
"density_atomic": 0.05975604316419024,
"volume": 803.2660373464079,
"volume_molar": 10.077877384640596,
"formula_full": "Y4 C12 O32",
"formula_reduced": "YC3O8",
"formula_anonymous": "AB3C8",
"energy": -395.91640333,
"energy_per_atom": -8.248258402708332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.93240333,
"band_gap": 0.2701,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9974799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.307000Z",
"spacegroup": 19
},
{
"id": "mp-780417",
"created_at": "2022-09-04T14:48:19.942954Z",
"structure_string": "Li3 Mn1 Nb4 O12\n1.0\n5.624625 -0.011384 -0.015161\n6.315947 9.307971 -0.026733\n6.310282 6.322020 4.331807\nLi Mn Nb O\n3 1 4 12\ndirect\n0.278158 0.500436 0.283859 Li\n0.784857 0.000059 0.785144 Li\n0.781911 0.500787 0.780105 Li\n0.283516 0.997565 0.282214 Mn\n0.014837 0.006127 0.986904 Nb\n0.981137 0.498000 0.004885 Nb\n0.486407 0.999729 0.500742 Nb\n0.510779 0.502228 0.489147 Nb\n0.355145 0.302235 0.120040 O\n0.226182 0.123416 0.616468 O\n0.115224 0.318746 0.724419 O\n0.859562 0.195295 0.225339 O\n0.362200 0.803916 0.117850 O\n0.723844 0.375777 0.364731 O\n0.226587 0.617562 0.619575 O\n0.616254 0.179463 0.860803 O\n0.118001 0.814849 0.728225 O\n0.858827 0.695914 0.226417 O\n0.727589 0.882228 0.354380 O\n0.618580 0.685668 0.858353 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.64979267898192,
"density_atomic": 0.08759027131669603,
"volume": 228.33586081366207,
"volume_molar": 6.8753534718782054,
"formula_full": "Li3 Mn1 Nb4 O12",
"formula_reduced": "Li3MnNb4O12",
"formula_anonymous": "AB3C4D12",
"energy": -170.62190733,
"energy_per_atom": -8.5310953665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.70990733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1176232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.935000Z",
"spacegroup": 1
},
{
"id": "mp-1214846",
"created_at": "2022-09-04T14:48:19.945585Z",
"structure_string": "Ba4 H24 C8 N16 O20\n1.0\n11.633489 0.000000 0.000000\n0.000000 6.797050 0.000000\n0.000000 0.124344 10.183835\nBa H C N O\n4 24 8 16 20\ndirect\n0.692057 0.907050 0.578880 Ba\n0.307943 0.092950 0.421120 Ba\n0.192057 0.092950 0.921120 Ba\n0.807943 0.907050 0.078880 Ba\n0.340586 0.416292 0.670239 H\n0.659414 0.583708 0.329761 H\n0.840586 0.583708 0.829761 H\n0.159414 0.416292 0.170239 H\n0.024464 0.694597 0.840122 H\n0.975536 0.305403 0.159878 H\n0.524464 0.305403 0.659878 H\n0.475536 0.694597 0.340122 H\n0.308751 0.532468 0.884008 H\n0.691249 0.467532 0.115992 H\n0.808751 0.467532 0.615992 H\n0.191249 0.532468 0.384008 H\n0.196382 0.554902 0.802249 H\n0.803618 0.445098 0.197751 H\n0.696382 0.445098 0.697751 H\n0.303618 0.554902 0.302249 H\n0.411658 0.543972 0.571541 H\n0.588342 0.456028 0.428459 H\n0.911658 0.456028 0.928459 H\n0.088342 0.543972 0.071541 H\n0.074052 0.755870 0.701879 H\n0.925948 0.244130 0.298121 H\n0.574052 0.244130 0.798121 H\n0.425948 0.755870 0.201879 H\n0.399815 0.879844 0.694220 C\n0.600185 0.120156 0.305780 C\n0.899815 0.120156 0.805780 C\n0.100185 0.879844 0.194220 C\n0.453846 0.820242 0.820948 C\n0.546154 0.179758 0.179052 C\n0.953846 0.179758 0.679052 C\n0.046154 0.820242 0.320948 C\n0.397510 0.811246 0.936576 N\n0.602490 0.188754 0.063424 N\n0.897510 0.188754 0.563424 N\n0.102490 0.811246 0.436576 N\n0.065916 0.221344 0.664678 N\n0.934084 0.778656 0.335322 N\n0.565916 0.778656 0.835322 N\n0.434084 0.221344 0.164678 N\n0.021555 0.762363 0.524752 N\n0.978445 0.237637 0.475248 N\n0.521555 0.237637 0.975248 N\n0.478445 0.762363 0.024752 N\n0.079555 0.255281 0.535517 N\n0.920445 0.744719 0.464483 N\n0.579555 0.744719 0.964483 N\n0.420445 0.255281 0.035517 N\n0.096070 0.740788 0.796167 O\n0.903930 0.259212 0.203833 O\n0.596070 0.259212 0.703833 O\n0.403930 0.740788 0.296167 O\n0.392164 0.406007 0.592477 O\n0.607836 0.593993 0.407523 O\n0.892164 0.593993 0.907523 O\n0.107836 0.406007 0.092477 O\n0.449531 0.825969 0.588265 O\n0.550469 0.174031 0.411735 O\n0.949531 0.174031 0.911735 O\n0.050469 0.825969 0.088265 O\n0.262506 0.462985 0.819031 O\n0.737494 0.537015 0.180969 O\n0.762506 0.537015 0.680969 O\n0.237494 0.462985 0.319031 O\n0.309349 0.983214 0.697389 O\n0.690651 0.016786 0.302611 O\n0.809349 0.016786 0.802611 O\n0.190651 0.983214 0.197389 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ba",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O",
"density": 2.502714221107208,
"density_atomic": 0.08941094685234059,
"volume": 805.2705237414135,
"volume_molar": 6.735350616457936,
"formula_full": "Ba4 H24 C8 N16 O20",
"formula_reduced": "BaH6C2N4O5",
"formula_anonymous": "AB2C4D5E6",
"energy": -479.93548253,
"energy_per_atom": -6.665770590694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.41948253,
"band_gap": 4.3081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.057000Z",
"spacegroup": 14
},
{
"id": "mp-759313",
"created_at": "2022-09-04T14:48:19.951779Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.424719 0.000000 0.000000\n0.000000 10.111677 0.000000\n0.000000 0.000000 15.817836\nLi Fe P O\n4 16 12 48\ndirect\n0.750000 0.255924 0.713802 Li\n0.250000 0.244076 0.213802 Li\n0.750000 0.755924 0.786198 Li\n0.250000 0.744076 0.286198 Li\n0.250000 0.054849 0.623826 Fe\n0.750000 0.065539 0.126730 Fe\n0.498217 0.247542 0.940384 Fe\n0.001783 0.247542 0.940384 Fe\n0.501783 0.252458 0.440384 Fe\n0.998217 0.252458 0.440384 Fe\n0.250000 0.434461 0.626730 Fe\n0.750000 0.445151 0.123826 Fe\n0.250000 0.554849 0.876174 Fe\n0.750000 0.565539 0.373270 Fe\n0.001783 0.747542 0.559616 Fe\n0.498217 0.747542 0.559616 Fe\n0.501783 0.752458 0.059616 Fe\n0.998217 0.752458 0.059616 Fe\n0.250000 0.934461 0.873270 Fe\n0.750000 0.945151 0.376174 Fe\n0.750000 0.031941 0.564515 P\n0.250000 0.044995 0.060128 P\n0.250000 0.202657 0.771400 P\n0.750000 0.297343 0.271400 P\n0.750000 0.455005 0.560128 P\n0.250000 0.468059 0.064515 P\n0.750000 0.531941 0.935485 P\n0.250000 0.544995 0.439872 P\n0.250000 0.702657 0.728600 P\n0.750000 0.797343 0.228600 P\n0.750000 0.955005 0.939872 P\n0.250000 0.968059 0.435485 P\n0.250000 0.048931 0.765475 O\n0.941860 0.063928 0.617368 O\n0.558140 0.063928 0.617368 O\n0.057964 0.097409 0.106789 O\n0.442036 0.097409 0.106789 O\n0.250000 0.104810 0.966934 O\n0.750000 0.109323 0.950693 O\n0.750000 0.117343 0.479968 O\n0.250000 0.117249 0.466024 O\n0.546289 0.246855 0.314933 O\n0.953711 0.246855 0.314933 O\n0.250000 0.247528 0.678190 O\n0.750000 0.252472 0.178190 O\n0.046289 0.253145 0.814933 O\n0.453711 0.253145 0.814933 O\n0.750000 0.382751 0.966024 O\n0.250000 0.382657 0.979968 O\n0.250000 0.390677 0.450693 O\n0.750000 0.395190 0.466934 O\n0.942036 0.402591 0.606789 O\n0.557964 0.402591 0.606789 O\n0.058140 0.436072 0.117368 O\n0.441860 0.436072 0.117368 O\n0.750000 0.451069 0.265475 O\n0.250000 0.548931 0.734525 O\n0.558140 0.563928 0.882632 O\n0.941860 0.563928 0.882632 O\n0.057964 0.597409 0.393211 O\n0.442036 0.597409 0.393211 O\n0.250000 0.604810 0.533066 O\n0.750000 0.609323 0.549307 O\n0.750000 0.617343 0.020032 O\n0.250000 0.617249 0.033976 O\n0.546289 0.746855 0.185067 O\n0.953711 0.746855 0.185067 O\n0.250000 0.747528 0.821810 O\n0.750000 0.752472 0.321810 O\n0.046289 0.753145 0.685067 O\n0.453711 0.753145 0.685067 O\n0.750000 0.882751 0.533976 O\n0.250000 0.882657 0.520032 O\n0.250000 0.890677 0.049307 O\n0.750000 0.895190 0.033066 O\n0.557964 0.902591 0.893211 O\n0.942036 0.902591 0.893211 O\n0.058140 0.936072 0.382632 O\n0.441860 0.936072 0.382632 O\n0.750000 0.951069 0.234525 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.330351888711347,
"density_atomic": 0.07785125045262332,
"volume": 1027.6007069235748,
"volume_molar": 7.735445127711593,
"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -630.21679118,
"energy_per_atom": -7.877709889749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.14479118,
"band_gap": 3.1316,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9998712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.502000Z",
"spacegroup": 62
},
{
"id": "mp-1238909",
"created_at": "2022-09-04T14:48:19.952792Z",
"structure_string": "Ti13 Pt42\n1.0\n10.868187 0.000000 0.000000\n-0.980796 11.749279 0.000000\n-0.030021 -0.159650 11.984647\nTi Pt\n13 42\ndirect\n0.602917 0.651637 0.333024 Ti\n0.716770 0.428968 0.387559 Ti\n0.466311 0.431375 0.273340 Ti\n0.504324 0.255186 0.456248 Ti\n0.667233 0.375479 0.627953 Ti\n0.397083 0.348363 0.666976 Ti\n0.533689 0.568625 0.726660 Ti\n0.283230 0.571032 0.612441 Ti\n0.332767 0.624521 0.372047 Ti\n0.268704 0.385800 0.444680 Ti\n0.500000 0.500000 0.500000 Ti\n0.731296 0.614200 0.555320 Ti\n0.495676 0.744814 0.543752 Ti\n0.609278 0.866117 0.391788 Pt\n0.519512 0.956055 0.604885 Pt\n0.338605 0.843426 0.427672 Pt\n0.716835 0.827738 0.596496 Pt\n0.685083 0.777844 0.185841 Pt\n0.301574 0.785872 0.648814 Pt\n0.527060 0.787004 0.755580 Pt\n0.438791 0.761705 0.228418 Pt\n0.811631 0.752057 0.396845 Pt\n0.185432 0.724921 0.264326 Pt\n0.931476 0.719400 0.604916 Pt\n0.142713 0.693391 0.485506 Pt\n0.744309 0.675453 0.765084 Pt\n0.101312 0.623365 0.720223 Pt\n0.333604 0.630669 0.817511 Pt\n0.565353 0.640108 0.924728 Pt\n0.571925 0.569481 0.128639 Pt\n0.795257 0.577777 0.235596 Pt\n0.318463 0.551761 0.167096 Pt\n0.919778 0.555961 0.433850 Pt\n0.127115 0.502266 0.313153 Pt\n0.872885 0.497734 0.686847 Pt\n0.080222 0.444039 0.566150 Pt\n0.681537 0.448239 0.832904 Pt\n0.204743 0.422223 0.764404 Pt\n0.428075 0.430519 0.871361 Pt\n0.434647 0.359892 0.075272 Pt\n0.666396 0.369331 0.182489 Pt\n0.898688 0.376635 0.279777 Pt\n0.255691 0.324547 0.234916 Pt\n0.857287 0.306609 0.514494 Pt\n0.068524 0.280600 0.395084 Pt\n0.814568 0.275079 0.735674 Pt\n0.188369 0.247943 0.603155 Pt\n0.314917 0.222156 0.814159 Pt\n0.698426 0.214128 0.351186 Pt\n0.561209 0.238295 0.771582 Pt\n0.472940 0.212996 0.244420 Pt\n0.283165 0.172262 0.403504 Pt\n0.661395 0.156574 0.572328 Pt\n0.480488 0.043945 0.395115 Pt\n0.390722 0.133883 0.608212 Pt\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Ti",
"Pt"
],
"chemical_system": "Pt-Ti",
"density": 9.565710021807512,
"density_atomic": 0.0359392594276664,
"volume": 1530.3598592702342,
"volume_molar": 16.756440883598437,
"formula_full": "Ti13 Pt42",
"formula_reduced": "Ti13Pt42",
"formula_anonymous": "A13B42",
"energy": -353.36893146,
"energy_per_atom": -6.424889662909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.36893146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2929347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.588000Z",
"spacegroup": 2
},
{
"id": "mp-1228530",
"created_at": "2022-09-04T14:48:19.958221Z",
"structure_string": "Ba4 La4 Co8 O23\n1.0\n3.960780 7.973758 0.000000\n-3.960780 7.973758 0.000000\n0.000000 3.989804 7.783062\nBa La Co O\n4 4 8 23\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.254604 0.745396 0.000000 Ba\n0.745396 0.254604 0.000000 Ba\n0.384969 0.864743 0.499796 La\n0.864743 0.384969 0.499796 La\n0.135257 0.615031 0.500204 La\n0.615031 0.135257 0.500204 La\n0.689293 0.689293 0.749572 Co\n0.186866 0.186866 0.745949 Co\n0.438051 0.438051 0.746412 Co\n0.937221 0.937221 0.752340 Co\n0.813134 0.813134 0.254051 Co\n0.310707 0.310707 0.250428 Co\n0.561949 0.561949 0.253588 Co\n0.062779 0.062779 0.247660 Co\n0.563778 0.563778 0.730669 O\n0.066045 0.066045 0.708821 O\n0.321556 0.321556 0.730408 O\n0.828740 0.828740 0.710382 O\n0.456846 0.930006 0.728702 O\n0.930006 0.456846 0.728702 O\n0.183013 0.710481 0.711786 O\n0.710481 0.183013 0.711786 O\n0.678444 0.678444 0.269592 O\n0.171260 0.171260 0.289618 O\n0.436222 0.436222 0.269331 O\n0.933955 0.933955 0.291179 O\n0.543154 0.069994 0.271298 O\n0.069994 0.543154 0.271298 O\n0.289519 0.816987 0.288214 O\n0.816987 0.289519 0.288214 O\n0.871921 0.871921 0.023227 O\n0.374916 0.374916 0.994912 O\n0.625084 0.625084 0.005088 O\n0.128079 0.128079 0.976773 O\n0.749887 0.749887 0.485855 O\n0.500000 0.500000 0.500000 O\n0.250113 0.250113 0.514145 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ba",
"La",
"Co",
"O"
],
"chemical_system": "Ba-Co-La-O",
"density": 6.56759482617121,
"density_atomic": 0.07933052895671398,
"volume": 491.61401685951205,
"volume_molar": 7.591202074658961,
"formula_full": "Ba4 La4 Co8 O23",
"formula_reduced": "Ba4La4Co8O23",
"formula_anonymous": "A4B4C8D23",
"energy": -287.67800399,
"energy_per_atom": -7.376359076666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.77300399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.466000Z",
"spacegroup": 12
},
{
"id": "mp-754012",
"created_at": "2022-09-04T14:48:19.968416Z",
"structure_string": "Mn2 C4 O12\n1.0\n2.334388 1.039014 -3.907634\n2.334174 10.235707 4.117069\n2.334385 -1.039082 3.907719\nMn C O\n2 4 12\ndirect\n0.749990 0.749989 0.500057 Mn\n0.250019 0.250010 0.500005 Mn\n0.883251 0.350156 0.766454 C\n0.383244 0.850151 0.766468 C\n0.616774 0.149854 0.233516 C\n0.116755 0.649837 0.233560 C\n0.909522 0.147654 0.268303 O\n0.409684 0.647644 0.268343 O\n0.141251 0.352359 0.057030 O\n0.641380 0.852320 0.057240 O\n0.915797 0.352361 0.506248 O\n0.415830 0.852346 0.506139 O\n0.584171 0.147656 0.493660 O\n0.084135 0.647649 0.493853 O\n0.358800 0.147655 0.942961 O\n0.858618 0.647648 0.942829 O\n0.590478 0.352369 0.731685 O\n0.090302 0.852340 0.731650 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 2.810857554656713,
"density_atomic": 0.08707706719184874,
"volume": 206.71343880177184,
"volume_molar": 6.915874585821754,
"formula_full": "Mn2 C4 O12",
"formula_reduced": "Mn(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -145.45070214,
"energy_per_atom": -8.080594563333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.87070214,
"band_gap": 0.999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.894000Z",
"spacegroup": 148
}
]
}