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=-created_at&page=10412",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10410",
"results": [
{
"id": "mp-1516351",
"created_at": "2022-09-04T14:40:18.294345Z",
"structure_string": "Ba1 Sr1 Dy1 V1 O6\n1.0\n-0.000000 -4.141503 -4.141503\n4.141503 0.000000 -4.141503\n4.141503 -4.141503 -0.000000\nBa Sr Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.730825 0.269175 0.269175 O\n0.269175 0.730825 0.730825 O\n0.730825 0.269175 0.730825 O\n0.269175 0.730825 0.269175 O\n0.730825 0.730825 0.269175 O\n0.269175 0.269175 0.730825 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"V",
"O"
],
"chemical_system": "Ba-Dy-O-Sr-V",
"density": 6.245962016245614,
"density_atomic": 0.07038758478475553,
"volume": 142.07050903337415,
"volume_molar": 8.555686032438308,
"formula_full": "Ba1 Sr1 Dy1 V1 O6",
"formula_reduced": "BaSrDyVO6",
"formula_anonymous": "ABCDE6",
"energy": -78.62343327,
"energy_per_atom": -7.8623433270000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.80143327,
"band_gap": 1.6306999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.630000Z",
"spacegroup": 216
},
{
"id": "mp-759288",
"created_at": "2022-09-04T14:40:18.292917Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n2.929627 5.613689 0.000000\n-2.929627 5.613689 0.000000\n0.000000 0.140860 5.009466\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.111813 0.111813 0.426128 H\n0.042925 0.340154 0.211576 H\n0.340154 0.042925 0.211576 H\n0.648777 0.648777 0.111074 H\n0.723649 0.723649 0.401969 H\n0.276351 0.276351 0.598031 H\n0.351223 0.351223 0.888926 H\n0.659846 0.957075 0.788424 H\n0.957075 0.659846 0.788424 H\n0.888187 0.888187 0.573872 H\n0.644029 0.644029 0.312177 N\n0.143198 0.143198 0.232316 N\n0.856802 0.856802 0.767684 N\n0.355971 0.355971 0.687823 N\n0.310416 0.831947 0.764147 F\n0.831947 0.310416 0.764147 F\n0.168053 0.689584 0.235853 F\n0.689584 0.168053 0.235853 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ga",
"H",
"N",
"F"
],
"chemical_system": "F-Ga-H-N",
"density": 2.837370589930735,
"density_atomic": 0.12138021103435881,
"volume": 164.7715045934353,
"volume_molar": 4.96138596949327,
"formula_full": "Ga2 H10 N4 F4",
"formula_reduced": "GaH5(NF)2",
"formula_anonymous": "AB2C2D5",
"energy": -102.96512797,
"energy_per_atom": -5.1482563985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.67312797,
"band_gap": 2.7259,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.579000Z",
"spacegroup": 12
},
{
"id": "mp-774869",
"created_at": "2022-09-04T14:40:18.289727Z",
"structure_string": "Na20 Bi8 As4 C16 O64\n1.0\n10.435710 0.000000 0.000000\n5.176036 9.077456 0.000000\n5.089956 2.902987 17.071096\nNa Bi As C O\n20 8 4 16 64\ndirect\n0.404677 0.916769 0.161052 Na\n0.284576 0.786071 0.535069 Na\n0.785741 0.284540 0.035237 Na\n0.712947 0.609429 0.464830 Na\n0.411914 0.512198 0.157018 Na\n0.215207 0.104932 0.963721 Na\n0.105292 0.215004 0.463277 Na\n0.022630 0.909576 0.164412 Na\n0.511826 0.411837 0.657352 Na\n0.091636 0.587758 0.339827 Na\n0.917161 0.404914 0.660596 Na\n0.784386 0.897583 0.034092 Na\n0.476823 0.590887 0.340523 Na\n0.589952 0.476672 0.840571 Na\n0.897487 0.784549 0.534268 Na\n0.213762 0.714630 0.963943 Na\n0.714411 0.213722 0.464289 Na\n0.908909 0.023305 0.664318 Na\n0.609780 0.712824 0.964799 Na\n0.587787 0.091651 0.839795 Na\n0.006890 0.496933 0.999473 Bi\n0.249804 0.246396 0.248272 Bi\n0.496082 0.008258 0.499328 Bi\n0.754477 0.244935 0.252157 Bi\n0.245458 0.752801 0.751831 Bi\n0.753648 0.746525 0.750797 Bi\n0.747333 0.754661 0.250322 Bi\n0.246454 0.249575 0.748078 Bi\n0.187195 0.687647 0.437542 As\n0.314272 0.810721 0.062548 As\n0.687736 0.187159 0.937475 As\n0.810573 0.314414 0.562509 As\n0.078777 0.195633 0.136436 C\n0.078322 0.587238 0.141539 C\n0.420971 0.920391 0.360751 C\n0.612843 0.107227 0.170678 C\n0.110156 0.610926 0.670781 C\n0.419228 0.300371 0.357979 C\n0.798895 0.918023 0.360422 C\n0.300813 0.422418 0.857692 C\n0.195413 0.077746 0.636930 C\n0.697106 0.581116 0.139256 C\n0.580930 0.696950 0.639176 C\n0.587776 0.078070 0.641085 C\n0.886121 0.395889 0.332890 C\n0.396023 0.887320 0.832741 C\n0.918113 0.423323 0.859695 C\n0.919392 0.797444 0.862035 C\n0.128998 0.258478 0.070192 O\n0.076178 0.595850 0.467633 O\n0.226821 0.707954 0.336087 O\n0.152643 0.137019 0.193944 O\n0.026295 0.640099 0.075872 O\n0.359272 0.596733 0.468394 O\n0.086542 0.850221 0.477848 O\n0.988258 0.365035 0.796676 O\n0.484859 0.109512 0.176770 O\n0.486128 0.847491 0.302113 O\n0.200430 0.464175 0.148753 O\n0.303441 0.048773 0.355628 O\n0.228430 0.483323 0.677304 O\n0.734796 0.981137 0.166151 O\n0.017077 0.383942 0.331784 O\n0.414509 0.644119 0.026984 O\n0.144054 0.912011 0.030677 O\n0.475945 0.863189 0.425950 O\n0.620861 0.228401 0.169661 O\n0.118309 0.733097 0.668799 O\n0.349671 0.363574 0.297885 O\n0.806772 0.790046 0.358645 O\n0.306050 0.297356 0.853384 O\n0.414353 0.912668 0.028925 O\n0.284668 0.773494 0.163612 O\n0.953855 0.188169 0.144140 O\n0.456711 0.690800 0.644672 O\n0.261761 0.026567 0.570611 O\n0.761542 0.527883 0.073975 O\n0.850338 0.987078 0.297536 O\n0.364977 0.231853 0.419837 O\n0.366128 0.487827 0.798881 O\n0.633910 0.762487 0.574702 O\n0.639480 0.510046 0.198593 O\n0.135671 0.005154 0.693502 O\n0.046958 0.793569 0.858294 O\n0.738363 0.974619 0.424704 O\n0.230854 0.483751 0.919958 O\n0.542339 0.306689 0.355127 O\n0.595780 0.076313 0.967620 O\n0.708714 0.226743 0.836001 O\n0.186859 0.201260 0.644617 O\n0.688392 0.707336 0.144501 O\n0.653163 0.635259 0.698076 O\n0.870897 0.279123 0.335295 O\n0.539832 0.131070 0.575019 O\n0.382571 0.769512 0.833203 O\n0.596251 0.359176 0.968386 O\n0.850210 0.086356 0.977776 O\n0.983392 0.620121 0.666726 O\n0.712688 0.954587 0.647818 O\n0.280934 0.017273 0.832743 O\n0.768576 0.526681 0.333271 O\n0.789870 0.543697 0.858265 O\n0.527613 0.872616 0.834022 O\n0.514636 0.148262 0.700664 O\n0.007090 0.661697 0.199966 O\n0.912074 0.144369 0.530412 O\n0.643948 0.414963 0.527089 O\n0.974050 0.364443 0.924188 O\n0.850131 0.860663 0.801945 O\n0.912769 0.414293 0.528856 O\n0.773226 0.284739 0.663588 O\n0.860379 0.736295 0.926343 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Na",
"Bi",
"As",
"C",
"O"
],
"chemical_system": "As-Bi-C-Na-O",
"density": 3.745344862401391,
"density_atomic": 0.06925808254538379,
"volume": 1617.139774648079,
"volume_molar": 8.69521727814769,
"formula_full": "Na20 Bi8 As4 C16 O64",
"formula_reduced": "Na5Bi2As(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -748.9752458099999,
"energy_per_atom": -6.687278980446428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -705.00724581,
"band_gap": 0.4649000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.951000Z",
"spacegroup": 1
},
{
"id": "mp-1215691",
"created_at": "2022-09-04T14:40:18.288859Z",
"structure_string": "Zr10 Al6 O1\n1.0\n4.141242 -7.172842 0.000000\n4.141242 7.172842 0.000000\n0.000000 0.000000 5.587199\nZr Al O\n10 6 1\ndirect\n0.000000 0.767235 0.252017 Zr\n0.232765 0.232765 0.252017 Zr\n0.767235 0.000000 0.252017 Zr\n0.000000 0.232765 0.747983 Zr\n0.767235 0.767235 0.747983 Zr\n0.232765 0.000000 0.747983 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.000000 0.398489 0.246505 Al\n0.601511 0.601511 0.246505 Al\n0.398489 0.000000 0.246505 Al\n0.000000 0.601511 0.753495 Al\n0.398489 0.398489 0.753495 Al\n0.601511 0.000000 0.753495 Al\n0.000000 0.000000 0.500000 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Zr",
"Al",
"O"
],
"chemical_system": "Al-O-Zr",
"density": 5.453569268502735,
"density_atomic": 0.051215676229158805,
"volume": 331.9296209999338,
"volume_molar": 11.758393529853254,
"formula_full": "Zr10 Al6 O1",
"formula_reduced": "Zr10Al6O",
"formula_anonymous": "AB6C10",
"energy": -124.85502783,
"energy_per_atom": -7.344413401764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.16802783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0319635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.583000Z",
"spacegroup": 162
},
{
"id": "mp-1069882",
"created_at": "2022-09-04T14:40:18.278409Z",
"structure_string": "La1 Si3 Os1\n1.0\n-2.146104 2.146104 5.015067\n2.146104 -2.146104 5.015067\n2.146104 2.146104 -5.015067\nLa Si Os\n1 3 1\ndirect\n0.998923 0.998923 0.000000 La\n0.417589 0.417589 0.000000 Si\n0.261222 0.761222 0.500000 Si\n0.761222 0.261222 0.500000 Si\n0.655043 0.655043 0.000000 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Si",
"Os"
],
"chemical_system": "La-Os-Si",
"density": 7.429727321527927,
"density_atomic": 0.05411675480068122,
"volume": 92.39282766336648,
"volume_molar": 11.128052268064296,
"formula_full": "La1 Si3 Os1",
"formula_reduced": "LaSi3Os",
"formula_anonymous": "ABC3",
"energy": -35.49493006,
"energy_per_atom": -7.098986012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.70793006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.353000Z",
"spacegroup": 107
},
{
"id": "mp-450",
"created_at": "2022-09-04T14:40:18.277941Z",
"structure_string": "Nb1 B2\n1.0\n1.556042 -2.695143 0.000000\n1.556042 2.695143 0.000000\n0.000000 0.000000 3.337463\nNb B\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nb",
"B"
],
"chemical_system": "B-Nb",
"density": 6.793798027120384,
"density_atomic": 0.1071696151516366,
"volume": 27.993008986317953,
"volume_molar": 5.619261347051721,
"formula_full": "Nb1 B2",
"formula_reduced": "NbB2",
"formula_anonymous": "AB2",
"energy": -25.54163782,
"energy_per_atom": -8.513879273333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.54163782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.661000Z",
"spacegroup": 191
},
{
"id": "mp-1421109",
"created_at": "2022-09-04T14:40:18.277595Z",
"structure_string": "Cr1 O2\n1.0\n6.923572 -1.487418 0.000000\n6.923572 1.487418 0.000000\n6.604024 0.000000 2.556389\nCr O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.378490 0.378490 0.378490 O\n0.621510 0.621510 0.621510 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 2.6489992378374176,
"density_atomic": 0.05697719607584225,
"volume": 52.652643629684846,
"volume_molar": 10.56938771080265,
"formula_full": "Cr1 O2",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy": -25.01911172,
"energy_per_atom": -8.339703906666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.64611172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.247000Z",
"spacegroup": 166
},
{
"id": "mp-631452",
"created_at": "2022-09-04T14:40:18.276325Z",
"structure_string": "Nb1 Cr1 W1\n1.0\n0.000000 3.042341 3.042341\n3.042341 0.000000 3.042341\n3.042341 3.042341 0.000000\nNb Cr W\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Cr\n0.500000 0.500000 0.500000 W\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"W"
],
"chemical_system": "Cr-Nb-W",
"density": 9.69284478360708,
"density_atomic": 0.05326814685332323,
"volume": 56.31883549958411,
"volume_molar": 11.305331827259348,
"formula_full": "Nb1 Cr1 W1",
"formula_reduced": "NbCrW",
"formula_anonymous": "ABC",
"energy": -29.67320405,
"energy_per_atom": -9.891068016666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.67320405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8600271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.797000Z",
"spacegroup": 216
},
{
"id": "mp-31194",
"created_at": "2022-09-04T14:40:18.265320Z",
"structure_string": "Li26 Ga42 Cu12\n1.0\n-6.821926 6.821926 6.821926\n6.821926 -6.821926 6.821926\n6.821926 6.821926 -6.821926\nLi Ga Cu\n26 42 12\ndirect\n0.795165 0.295165 0.500000 Li\n0.500000 0.204835 0.704835 Li\n0.295165 0.500000 0.795165 Li\n0.500000 0.795165 0.295165 Li\n0.704835 0.500000 0.204835 Li\n0.204835 0.704835 0.500000 Li\n0.000000 0.000000 0.627409 Li\n0.000000 0.627409 0.000000 Li\n0.372591 0.372591 0.372591 Li\n0.627409 0.000000 0.000000 Li\n0.000000 0.000000 0.372591 Li\n0.000000 0.372591 0.000000 Li\n0.627409 0.627409 0.627409 Li\n0.372591 0.000000 0.000000 Li\n0.579787 0.695502 0.884285 Li\n0.884285 0.188783 0.304498 Li\n0.695502 0.115715 0.811218 Li\n0.115715 0.811218 0.695502 Li\n0.304498 0.115715 0.420213 Li\n0.884285 0.579787 0.695502 Li\n0.695502 0.884285 0.579787 Li\n0.304498 0.884285 0.188782 Li\n0.115715 0.420213 0.304498 Li\n0.811217 0.695502 0.115715 Li\n0.420213 0.304498 0.115715 Li\n0.188783 0.304498 0.884285 Li\n0.093107 0.500000 0.593107 Ga\n0.593107 0.093107 0.500000 Ga\n0.500000 0.406893 0.906893 Ga\n0.406893 0.906893 0.500000 Ga\n0.500000 0.593107 0.093107 Ga\n0.906893 0.500000 0.406893 Ga\n0.097341 0.159520 0.256861 Ga\n0.937820 0.097341 0.840480 Ga\n0.840480 0.743139 0.902659 Ga\n0.743139 0.902659 0.840480 Ga\n0.159520 0.062180 0.902659 Ga\n0.256861 0.097341 0.159520 Ga\n0.159520 0.256861 0.097341 Ga\n0.840480 0.937820 0.097341 Ga\n0.062180 0.902659 0.159520 Ga\n0.902659 0.840480 0.743139 Ga\n0.902659 0.159520 0.062180 Ga\n0.097341 0.840480 0.937820 Ga\n0.030487 0.245878 0.594747 Ga\n0.784609 0.348870 0.754122 Ga\n0.435740 0.405253 0.651130 Ga\n0.405253 0.651130 0.435740 Ga\n0.564260 0.215391 0.969513 Ga\n0.594747 0.030487 0.245878 Ga\n0.245878 0.594747 0.030487 Ga\n0.754122 0.784609 0.348870 Ga\n0.215391 0.969513 0.564260 Ga\n0.651130 0.435740 0.405253 Ga\n0.969513 0.564260 0.215391 Ga\n0.348870 0.754122 0.784609 Ga\n0.969513 0.754122 0.405253 Ga\n0.215391 0.651130 0.245878 Ga\n0.564260 0.594747 0.348870 Ga\n0.594747 0.348870 0.564260 Ga\n0.435740 0.784609 0.030487 Ga\n0.405253 0.969513 0.754122 Ga\n0.754122 0.405253 0.969513 Ga\n0.245878 0.215391 0.651130 Ga\n0.784609 0.030487 0.435740 Ga\n0.348870 0.564260 0.594747 Ga\n0.030487 0.435740 0.784609 Ga\n0.651130 0.245878 0.215391 Ga\n0.177511 0.317559 0.495070 Cu\n0.859953 0.177511 0.682441 Cu\n0.682441 0.504930 0.822489 Cu\n0.504930 0.822489 0.682441 Cu\n0.317559 0.140047 0.822489 Cu\n0.495070 0.177511 0.317559 Cu\n0.317559 0.495070 0.177511 Cu\n0.682441 0.859953 0.177511 Cu\n0.140047 0.822489 0.317559 Cu\n0.822489 0.682441 0.504930 Cu\n0.822489 0.317559 0.140047 Cu\n0.177511 0.682441 0.859953 Cu\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Li",
"density": 5.062142244805153,
"density_atomic": 0.06299542108123388,
"volume": 1269.9335702008939,
"volume_molar": 9.559648394498906,
"formula_full": "Li26 Ga42 Cu12",
"formula_reduced": "Li13(Ga7Cu2)3",
"formula_anonymous": "A6B13C21",
"energy": -248.91200557,
"energy_per_atom": -3.1114000696249997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.91200557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1195849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.765000Z",
"spacegroup": 204
},
{
"id": "mp-755783",
"created_at": "2022-09-04T14:40:18.263965Z",
"structure_string": "Li4 Ti2 B4 O12\n1.0\n-4.992272 0.000000 0.000000\n-0.053196 -6.871194 0.000000\n0.350076 2.775342 7.575059\nLi Ti B O\n4 2 4 12\ndirect\n0.826725 0.921641 0.099824 Li\n0.628144 0.775558 0.398085 Li\n0.371856 0.224442 0.601915 Li\n0.173275 0.078359 0.900176 Li\n0.877602 0.589681 0.749842 Ti\n0.122398 0.410319 0.250158 Ti\n0.854783 0.190538 0.447563 B\n0.673376 0.345542 0.113176 B\n0.326624 0.654458 0.886824 B\n0.145217 0.809462 0.552437 B\n0.900899 0.733686 0.598904 O\n0.785029 0.535821 0.218222 O\n0.866087 0.197049 0.054725 O\n0.742979 0.329121 0.600467 O\n0.745276 0.011306 0.348187 O\n0.600199 0.687275 0.909410 O\n0.399801 0.312725 0.090590 O\n0.254724 0.988694 0.651813 O\n0.257021 0.670879 0.399533 O\n0.133913 0.802951 0.945275 O\n0.214971 0.464179 0.781778 O\n0.099101 0.266314 0.401096 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ti",
"B",
"O"
],
"chemical_system": "B-Li-O-Ti",
"density": 2.292483065575525,
"density_atomic": 0.0846654480532213,
"volume": 259.84625967101294,
"volume_molar": 7.112867053174322,
"formula_full": "Li4 Ti2 B4 O12",
"formula_reduced": "Li2Ti(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -172.94302482,
"energy_per_atom": -7.861046582727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.69902482,
"band_gap": 2.9039,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.606000Z",
"spacegroup": 2
},
{
"id": "mp-782050",
"created_at": "2022-09-04T14:40:18.258266Z",
"structure_string": "Ba8 Pd2 O12\n1.0\n5.229426 -5.191763 0.000000\n5.229426 5.191763 0.000000\n0.075056 0.000000 7.368560\nBa Pd O\n8 2 12\ndirect\n0.750000 0.122702 0.377298 Ba\n0.622702 0.250000 0.877298 Ba\n0.877298 0.622702 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.122702 0.377298 0.750000 Ba\n0.377298 0.750000 0.122702 Ba\n0.250000 0.877298 0.622702 Ba\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.929722 0.059288 0.727034 O\n0.940712 0.272966 0.070278 O\n0.772966 0.440712 0.570278 O\n0.429722 0.227034 0.559288 O\n0.272966 0.070278 0.940712 O\n0.559288 0.429722 0.227034 O\n0.440712 0.570278 0.772966 O\n0.570278 0.772966 0.440712 O\n0.727034 0.929722 0.059288 O\n0.227034 0.559288 0.429722 O\n0.059288 0.727034 0.929722 O\n0.070278 0.940712 0.272966 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"O"
],
"chemical_system": "Ba-O-Pd",
"density": 6.239592674599757,
"density_atomic": 0.05498461393954883,
"volume": 400.1119299334762,
"volume_molar": 10.952410735521141,
"formula_full": "Ba8 Pd2 O12",
"formula_reduced": "Ba4PdO6",
"formula_anonymous": "AB4C6",
"energy": -138.36751338,
"energy_per_atom": -6.289432426363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.12351338,
"band_gap": 1.1998000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.409000Z",
"spacegroup": 167
},
{
"id": "mp-780737",
"created_at": "2022-09-04T14:40:18.257045Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n5.731121 0.000000 0.000000\n-0.009394 5.742878 0.000000\n-0.002424 -0.007708 8.189806\nSr Ta N O\n4 4 4 8\ndirect\n0.003920 0.003285 0.248777 Sr\n0.513816 0.508278 0.248547 Sr\n0.488991 0.505626 0.724974 Sr\n0.978831 0.002965 0.725605 Sr\n0.497156 0.003853 0.998109 Ta\n0.494789 0.017460 0.485277 Ta\n0.999533 0.505154 0.973694 Ta\n0.997016 0.488368 0.491841 Ta\n0.002816 0.539198 0.737726 N\n0.732267 0.268768 0.501851 N\n0.231614 0.229348 0.503230 N\n0.496484 0.031318 0.230346 N\n0.510483 0.948699 0.735998 O\n0.779005 0.772424 0.462011 O\n0.779559 0.776987 0.004405 O\n0.279819 0.717554 0.003737 O\n0.278686 0.723316 0.463336 O\n0.993715 0.462598 0.229169 O\n0.720948 0.276200 0.961870 O\n0.220551 0.218602 0.961499 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"N",
"O"
],
"chemical_system": "N-O-Sr-Ta",
"density": 7.7515450453984815,
"density_atomic": 0.07419714819321674,
"volume": 269.55213895712023,
"volume_molar": 8.11640461479429,
"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -181.90825288,
"energy_per_atom": -9.095412644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.96825288,
"band_gap": 0.7003000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.336000Z",
"spacegroup": 1
}
]
}