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_stable&page=101",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=99",
"results": [
{
"id": "mp-1186329",
"created_at": "2022-09-04T14:40:39.541717Z",
"structure_string": "Np1 Ru1 O3\n1.0\n3.962522 0.000000 0.000000\n0.000000 3.962522 0.000000\n0.000000 0.000000 3.962522\nNp Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Ru",
"O"
],
"chemical_system": "Np-O-Ru",
"density": 10.303815387836424,
"density_atomic": 0.08036277871636209,
"volume": 62.217858564191054,
"volume_molar": 7.4936940411866,
"formula_full": "Np1 Ru1 O3",
"formula_reduced": "NpRuO3",
"formula_anonymous": "ABC3",
"energy": -46.37022028,
"energy_per_atom": -9.274044056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.30922027999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0762274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.254000Z",
"spacegroup": 221
},
{
"id": "mp-770520",
"created_at": "2022-09-04T14:40:39.663987Z",
"structure_string": "Li4 Ti2 Cr3 Fe3 O16\n1.0\n2.941387 5.088406 0.000000\n-2.941387 5.088406 0.000000\n0.000000 0.005557 9.448943\nLi Ti Cr Fe O\n4 2 3 3 16\ndirect\n0.329415 0.329415 0.895655 Li\n0.003442 0.003442 0.994524 Li\n0.001259 0.001259 0.494185 Li\n0.665444 0.665444 0.396722 Li\n0.338364 0.338364 0.485078 Ti\n0.666922 0.666922 0.999420 Ti\n0.169273 0.659756 0.213723 Cr\n0.659756 0.169273 0.213723 Cr\n0.829960 0.829960 0.713716 Cr\n0.170412 0.170412 0.217162 Fe\n0.339617 0.830248 0.714563 Fe\n0.830248 0.339617 0.714563 Fe\n0.171603 0.671212 0.598408 O\n0.480441 0.480441 0.343314 O\n0.330683 0.330683 0.103921 O\n0.000812 0.000812 0.308284 O\n0.003582 0.003582 0.806594 O\n0.671212 0.171603 0.598408 O\n0.038967 0.484514 0.349503 O\n0.484514 0.038967 0.349503 O\n0.832639 0.832639 0.091840 O\n0.163460 0.163460 0.601463 O\n0.514324 0.957110 0.837095 O\n0.957110 0.514324 0.837095 O\n0.662009 0.662009 0.609825 O\n0.338042 0.826653 0.092142 O\n0.519968 0.519968 0.834911 O\n0.826653 0.338042 0.092142 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O-Ti",
"density": 4.1272853969049335,
"density_atomic": 0.09899445791761564,
"volume": 282.844116620164,
"volume_molar": 6.083311012230296,
"formula_full": "Li4 Ti2 Cr3 Fe3 O16",
"formula_reduced": "Li4Ti2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.00503063,
"energy_per_atom": -7.928751093928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.24803063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0008554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.351000Z",
"spacegroup": 8
},
{
"id": "mp-1215333",
"created_at": "2022-09-04T14:40:39.740303Z",
"structure_string": "Zr1 Al1 Co4\n1.0\n0.000000 3.378607 3.378607\n3.378607 0.000000 3.378607\n3.378607 3.378607 0.000000\nZr Al Co\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Al\n0.623313 0.623313 0.130061 Co\n0.623313 0.130061 0.623313 Co\n0.130061 0.623313 0.623313 Co\n0.623313 0.623313 0.623313 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Co"
],
"chemical_system": "Al-Co-Zr",
"density": 7.619625957958569,
"density_atomic": 0.07778721488207983,
"volume": 77.13349821169963,
"volume_molar": 7.741813059034392,
"formula_full": "Zr1 Al1 Co4",
"formula_reduced": "ZrAlCo4",
"formula_anonymous": "ABC4",
"energy": -42.70674103,
"energy_per_atom": -7.117790171666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.70674103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1443338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.388000Z",
"spacegroup": 216
},
{
"id": "mp-1211090",
"created_at": "2022-09-04T14:40:39.757233Z",
"structure_string": "Mg3 H6 Se1 O3\n1.0\n0.972641 0.634508 -7.159243\n-2.933220 -5.212608 0.789892\n-3.001288 5.230137 0.038742\nMg H Se O\n3 6 1 3\ndirect\n0.243353 0.824530 0.030607 Mg\n0.160414 0.599585 0.405496 Mg\n0.104836 0.151672 0.575482 Mg\n0.672552 0.968010 0.015080 H\n0.790407 0.534230 0.787412 H\n0.830313 0.804801 0.189960 H\n0.691424 0.864231 0.401511 H\n0.492351 0.716432 0.799115 H\n0.786753 0.429190 0.821578 H\n0.049646 0.115566 0.982643 Se\n0.204885 0.521929 0.670469 O\n0.813660 0.942600 0.362110 O\n0.531136 0.898957 0.958536 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 1.581682491872266,
"density_atomic": 0.06013305398844636,
"volume": 216.18725705329635,
"volume_molar": 10.014693019178873,
"formula_full": "Mg3 H6 Se1 O3",
"formula_reduced": "Mg3H6SeO3",
"formula_anonymous": "AB3C3D6",
"energy": -57.63302344,
"energy_per_atom": -4.4333094953846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.10002344,
"band_gap": 1.4977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.883000Z",
"spacegroup": 1
},
{
"id": "mp-1214947",
"created_at": "2022-09-04T14:40:39.763656Z",
"structure_string": "Bi17 As5 Pb5 O43\n1.0\n8.609418 8.177107 0.000000\n-8.609418 8.177107 0.000000\n0.000000 8.160419 8.713884\nBi As Pb O\n17 5 5 43\ndirect\n0.997885 0.997885 0.350734 Bi\n0.354072 0.016133 0.301182 Bi\n0.016133 0.354072 0.301182 Bi\n0.356840 0.642383 0.005192 Bi\n0.642383 0.356840 0.005192 Bi\n0.630372 0.630372 0.403734 Bi\n0.668439 0.029104 0.012891 Bi\n0.029104 0.668439 0.012891 Bi\n0.658175 0.658175 0.010541 Bi\n0.322841 0.006391 0.020958 Bi\n0.006391 0.322841 0.020958 Bi\n0.654427 0.995092 0.356912 Bi\n0.995092 0.654427 0.356912 Bi\n0.355745 0.007892 0.654387 Bi\n0.007892 0.355745 0.654387 Bi\n0.032107 0.032107 0.648207 Bi\n0.329886 0.329886 0.696386 Bi\n0.658230 0.970109 0.705913 As\n0.970109 0.658230 0.705913 As\n0.981356 0.981356 0.029027 As\n0.650432 0.345139 0.343655 As\n0.345139 0.650432 0.343655 As\n0.334139 0.334139 0.326991 Pb\n0.339358 0.339358 0.994618 Pb\n0.667579 0.337120 0.676417 Pb\n0.337120 0.667579 0.676417 Pb\n0.657504 0.657504 0.684645 Pb\n0.443993 0.644525 0.183653 O\n0.644525 0.443993 0.183653 O\n0.064012 0.064012 0.069958 O\n0.485673 0.485673 0.643535 O\n0.387726 0.211459 0.853355 O\n0.211459 0.387726 0.853355 O\n0.589166 0.066752 0.194915 O\n0.066752 0.589166 0.194915 O\n0.213780 0.026763 0.210317 O\n0.026763 0.213780 0.210317 O\n0.593334 0.770723 0.473703 O\n0.770723 0.593334 0.473703 O\n0.739316 0.987241 0.531220 O\n0.987241 0.739316 0.531220 O\n0.813613 0.977648 0.112773 O\n0.977648 0.813613 0.112773 O\n0.066961 0.066961 0.833082 O\n0.242384 0.782013 0.852459 O\n0.782013 0.242384 0.852459 O\n0.522180 0.522180 0.026922 O\n0.478320 0.072042 0.043883 O\n0.072042 0.478320 0.043883 O\n0.421530 0.238151 0.181735 O\n0.238151 0.421530 0.181735 O\n0.507674 0.001259 0.757225 O\n0.001259 0.507674 0.757225 O\n0.606255 0.791420 0.838676 O\n0.791420 0.606255 0.838676 O\n0.583063 0.179527 0.404412 O\n0.179527 0.583063 0.404412 O\n0.439912 0.921346 0.527760 O\n0.921346 0.439912 0.527760 O\n0.398289 0.812763 0.292810 O\n0.812763 0.398289 0.292810 O\n0.249374 0.072533 0.536136 O\n0.072533 0.249374 0.536136 O\n0.417287 0.602263 0.832791 O\n0.602263 0.417287 0.832791 O\n0.761001 0.051358 0.728251 O\n0.051358 0.761001 0.728251 O\n0.076794 0.076794 0.433209 O\n0.549407 0.372421 0.482124 O\n0.372421 0.549407 0.482124 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Bi",
"As",
"Pb",
"O"
],
"chemical_system": "As-Bi-O-Pb",
"density": 7.648535664080373,
"density_atomic": 0.05705356616744854,
"volume": 1226.9171710415876,
"volume_molar": 10.555239864104909,
"formula_full": "Bi17 As5 Pb5 O43",
"formula_reduced": "Bi17As5Pb5O43",
"formula_anonymous": "A5B5C17D43",
"energy": -437.99074397,
"energy_per_atom": -6.257010628142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.44974397,
"band_gap": 2.4892,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.413000Z",
"spacegroup": 8
},
{
"id": "mp-9675",
"created_at": "2022-09-04T14:40:39.523288Z",
"structure_string": "Cs6 B2 P4\n1.0\n4.915089 4.985535 0.000000\n-4.915089 4.985535 0.000000\n0.000000 3.371095 9.324305\nCs B P\n6 2 4\ndirect\n0.342178 0.657822 0.250000 Cs\n0.657822 0.342178 0.750000 Cs\n0.152952 0.256446 0.021345 Cs\n0.743554 0.847048 0.478655 Cs\n0.847048 0.743554 0.978655 Cs\n0.256446 0.152952 0.521345 Cs\n0.712559 0.287441 0.250000 B\n0.287441 0.712559 0.750000 B\n0.833557 0.402692 0.350349 P\n0.597308 0.166443 0.149651 P\n0.402692 0.833557 0.850349 P\n0.166443 0.597308 0.649651 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"B",
"P"
],
"chemical_system": "B-Cs-P",
"density": 3.426478642538325,
"density_atomic": 0.026259812675611074,
"volume": 456.97203358746947,
"volume_molar": 22.932915913726575,
"formula_full": "Cs6 B2 P4",
"formula_reduced": "Cs3BP2",
"formula_anonymous": "AB2C3",
"energy": -45.03509843,
"energy_per_atom": -3.7529248691666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.03509843,
"band_gap": 1.6955000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.848000Z",
"spacegroup": 15
},
{
"id": "mp-1220425",
"created_at": "2022-09-04T14:40:39.542695Z",
"structure_string": "Nb6 Bi1 Se8\n1.0\n5.082689 -8.803476 0.000000\n5.082689 8.803476 0.000000\n0.000000 0.000000 3.468011\nNb Bi Se\n6 1 8\ndirect\n0.512410 0.620384 0.749168 Nb\n0.379616 0.892025 0.749168 Nb\n0.107975 0.487590 0.749168 Nb\n0.487590 0.379616 0.250832 Nb\n0.620384 0.107975 0.250832 Nb\n0.892025 0.512410 0.250832 Nb\n0.000000 0.000000 0.500000 Bi\n0.662644 0.941225 0.749883 Se\n0.058775 0.721418 0.749883 Se\n0.278582 0.337356 0.749883 Se\n0.337356 0.058775 0.250117 Se\n0.941225 0.278582 0.250117 Se\n0.721418 0.662644 0.250117 Se\n0.666667 0.333333 0.750056 Se\n0.333333 0.666667 0.249944 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nb",
"Bi",
"Se"
],
"chemical_system": "Bi-Nb-Se",
"density": 7.4804674873879735,
"density_atomic": 0.048331811788015204,
"volume": 310.3545976258961,
"volume_molar": 12.45999381610872,
"formula_full": "Nb6 Bi1 Se8",
"formula_reduced": "Nb6BiSe8",
"formula_anonymous": "AB6C8",
"energy": -106.99671356,
"energy_per_atom": -7.133114237333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.22071356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0111514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.540000Z",
"spacegroup": 147
},
{
"id": "mp-1213397",
"created_at": "2022-09-04T14:40:39.609809Z",
"structure_string": "K8 Be12 Co8 F48\n1.0\n10.254019 0.000000 0.000000\n0.000000 10.254019 0.000000\n0.000000 0.000000 10.254019\nK Be Co F\n8 12 8 48\ndirect\n0.051069 0.051069 0.051069 K\n0.448931 0.948931 0.551069 K\n0.948931 0.551069 0.448931 K\n0.551069 0.448931 0.948931 K\n0.815793 0.815793 0.815793 K\n0.684207 0.184207 0.315793 K\n0.184207 0.315793 0.684207 K\n0.315793 0.684207 0.184207 K\n0.020749 0.214323 0.376146 Be\n0.479251 0.785677 0.876146 Be\n0.979251 0.714323 0.123854 Be\n0.376146 0.020749 0.214323 Be\n0.520749 0.285677 0.623854 Be\n0.876146 0.479251 0.785677 Be\n0.123854 0.979251 0.714323 Be\n0.623854 0.520749 0.285677 Be\n0.214323 0.376146 0.020749 Be\n0.714323 0.123854 0.979251 Be\n0.285677 0.623854 0.520749 Be\n0.785677 0.876146 0.479251 Be\n0.336054 0.336054 0.336054 Co\n0.163946 0.663946 0.836054 Co\n0.663946 0.836054 0.163946 Co\n0.836054 0.163946 0.663946 Co\n0.600134 0.600134 0.600134 Co\n0.899866 0.399866 0.100134 Co\n0.399866 0.100134 0.899866 Co\n0.100134 0.899866 0.399866 Co\n0.016281 0.068726 0.328823 F\n0.483719 0.931274 0.828823 F\n0.983719 0.568726 0.171177 F\n0.328823 0.016281 0.068726 F\n0.516281 0.431274 0.671177 F\n0.828823 0.483719 0.931274 F\n0.171177 0.983719 0.568726 F\n0.671177 0.516281 0.431274 F\n0.068726 0.328823 0.016281 F\n0.568726 0.171177 0.983719 F\n0.431274 0.671177 0.516281 F\n0.931274 0.828823 0.483719 F\n0.267542 0.496479 0.437880 F\n0.232458 0.503521 0.937880 F\n0.732458 0.996479 0.062120 F\n0.437880 0.267542 0.496479 F\n0.767542 0.003521 0.562120 F\n0.937880 0.232458 0.503521 F\n0.062120 0.732458 0.996479 F\n0.562120 0.767542 0.003521 F\n0.496479 0.437880 0.267542 F\n0.996479 0.062120 0.732458 F\n0.003521 0.562120 0.767542 F\n0.503521 0.937880 0.232458 F\n0.047226 0.804320 0.228474 F\n0.452774 0.195680 0.728474 F\n0.952774 0.304320 0.271526 F\n0.228474 0.047226 0.804320 F\n0.547226 0.695680 0.771526 F\n0.728474 0.452774 0.195680 F\n0.271526 0.952774 0.304320 F\n0.771526 0.547226 0.695680 F\n0.804320 0.228474 0.047226 F\n0.304320 0.271526 0.952774 F\n0.695680 0.771526 0.547226 F\n0.195680 0.728474 0.452774 F\n0.163315 0.258156 0.403165 F\n0.336685 0.741844 0.903165 F\n0.836685 0.758156 0.096835 F\n0.403165 0.163315 0.258156 F\n0.663315 0.241844 0.596835 F\n0.903165 0.336685 0.741844 F\n0.096835 0.836685 0.758156 F\n0.596835 0.663315 0.241844 F\n0.258156 0.403165 0.163315 F\n0.758156 0.096835 0.836685 F\n0.241844 0.596835 0.663315 F\n0.741844 0.903165 0.336685 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Be",
"Co",
"F"
],
"chemical_system": "Be-Co-F-K",
"density": 2.778949582209185,
"density_atomic": 0.07049060513083909,
"volume": 1078.157860312517,
"volume_molar": 8.543182100397887,
"formula_full": "K8 Be12 Co8 F48",
"formula_reduced": "K2Be3Co2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -429.96575451,
"energy_per_atom": -5.657444138289474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.68575451,
"band_gap": 0.0088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0028279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.494000Z",
"spacegroup": 198
},
{
"id": "mp-1182433",
"created_at": "2022-09-04T14:40:39.663714Z",
"structure_string": "Ba4 O16\n1.0\n8.588572 0.000000 0.000000\n0.000000 4.801488 0.000000\n0.000000 0.040362 8.731385\nBa O\n4 16\ndirect\n0.363783 0.234742 0.670555 Ba\n0.863783 0.765258 0.829445 Ba\n0.636217 0.765258 0.329445 Ba\n0.136217 0.234742 0.170555 Ba\n0.490923 0.729566 0.620752 O\n0.990923 0.270434 0.879248 O\n0.509077 0.270434 0.379248 O\n0.009077 0.729566 0.120752 O\n0.706804 0.230726 0.665283 O\n0.206804 0.769274 0.834717 O\n0.293196 0.769274 0.334717 O\n0.793196 0.230726 0.165283 O\n0.794621 0.086013 0.569806 O\n0.294621 0.913987 0.930194 O\n0.205379 0.913987 0.430194 O\n0.705379 0.086013 0.069806 O\n0.048958 0.288463 0.732033 O\n0.548958 0.711537 0.767967 O\n0.951042 0.711537 0.267967 O\n0.451042 0.288463 0.232033 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 3.7138639206251836,
"density_atomic": 0.0555456494169598,
"volume": 360.0642032262095,
"volume_molar": 10.841786572327399,
"formula_full": "Ba4 O16",
"formula_reduced": "BaO4",
"formula_anonymous": "AB4",
"energy": -110.60226877999996,
"energy_per_atom": -5.530113438999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.02626878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.339000Z",
"spacegroup": 14
},
{
"id": "mp-1189040",
"created_at": "2022-09-04T14:40:39.745499Z",
"structure_string": "Pt1 C8 N2 Cl6\n1.0\n0.000000 5.425905 5.425905\n5.425905 0.000000 5.425905\n5.425905 5.425905 0.000000\nPt C N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.673229 0.673229 0.980313 C\n0.673229 0.980313 0.673229 C\n0.980313 0.673229 0.673229 C\n0.673229 0.673229 0.673229 C\n0.326771 0.326771 0.019687 C\n0.326771 0.019687 0.326771 C\n0.019687 0.326771 0.326771 C\n0.326771 0.326771 0.326771 C\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.784874 0.784874 0.215126 Cl\n0.215126 0.784874 0.215126 Cl\n0.784874 0.215126 0.215126 Cl\n0.215126 0.215126 0.784874 Cl\n0.784874 0.215126 0.784874 Cl\n0.215126 0.784874 0.784874 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Pt",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Pt",
"density": 2.7646066720625293,
"density_atomic": 0.05321111617126803,
"volume": 319.4821162044962,
"volume_molar": 11.317448671095018,
"formula_full": "Pt1 C8 N2 Cl6",
"formula_reduced": "PtC8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -73.76133081,
"energy_per_atom": -4.338901812352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.35533081,
"band_gap": 0.0446999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.535000Z",
"spacegroup": 225
},
{
"id": "mp-1182388",
"created_at": "2022-09-04T14:40:39.756645Z",
"structure_string": "Ba2 V4 P4 H16 O28\n1.0\n5.006949 0.000000 -5.024300\n0.000000 14.013462 0.000000\n-0.360124 0.000000 9.684931\nBa V P H O\n2 4 4 16 28\ndirect\n0.421618 0.713223 0.425107 Ba\n0.421618 0.286777 0.925107 Ba\n0.015227 0.555293 0.626727 V\n0.015227 0.444707 0.126727 V\n0.549315 0.999114 0.822607 V\n0.549315 0.000886 0.322607 V\n0.494212 0.508219 0.646347 P\n0.494212 0.491781 0.146347 P\n0.999647 0.963782 0.328426 P\n0.999647 0.036218 0.828426 P\n0.800941 0.708454 0.402376 H\n0.800941 0.291546 0.902376 H\n0.854719 0.812606 0.314113 H\n0.854719 0.187394 0.814113 H\n0.602882 0.696164 0.158769 H\n0.602882 0.303836 0.658769 H\n0.546324 0.700802 0.859772 H\n0.546324 0.299198 0.359772 H\n0.833878 0.649720 0.000176 H\n0.833878 0.350280 0.500176 H\n0.172547 0.600702 0.961276 H\n0.172547 0.399298 0.461276 H\n0.200406 0.854983 0.701752 H\n0.200406 0.145017 0.201752 H\n0.326312 0.915341 0.901096 H\n0.326312 0.084659 0.401096 H\n0.964083 0.681177 0.619879 O\n0.964083 0.318823 0.119879 O\n0.676298 0.553519 0.635235 O\n0.676298 0.446481 0.135235 O\n0.654613 0.550330 0.337822 O\n0.654613 0.449670 0.837822 O\n0.308547 0.575948 0.966984 O\n0.308547 0.424052 0.466984 O\n0.283087 0.577236 0.599380 O\n0.283087 0.422764 0.099380 O\n0.085688 0.431358 0.673787 O\n0.085688 0.568642 0.173787 O\n0.291367 0.007189 0.505545 O\n0.291367 0.992811 0.005545 O\n0.803456 0.979498 0.816471 O\n0.803456 0.020502 0.316471 O\n0.892835 0.968817 0.123230 O\n0.892835 0.031183 0.623230 O\n0.364566 0.887966 0.825914 O\n0.364566 0.112034 0.325914 O\n0.667673 0.742782 0.261051 O\n0.667673 0.257218 0.761051 O\n0.735425 0.711718 0.929967 O\n0.735425 0.288282 0.429967 O\n0.035043 0.856245 0.395320 O\n0.035043 0.143755 0.895320 O\n0.482690 0.105834 0.846868 O\n0.482690 0.894166 0.346868 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"V",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P-V",
"density": 2.70694355194644,
"density_atomic": 0.08254550464680871,
"volume": 654.1846249659786,
"volume_molar": 7.295540545505433,
"formula_full": "Ba2 V4 P4 H16 O28",
"formula_reduced": "BaV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -362.30363272,
"energy_per_atom": -6.709326531851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.26763272,
"band_gap": 2.4038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.811000Z",
"spacegroup": 7
},
{
"id": "mp-1190650",
"created_at": "2022-09-04T14:40:40.126358Z",
"structure_string": "Ni4 Sb4 O14\n1.0\n0.000000 5.097222 5.097222\n5.097222 0.000000 5.097222\n5.097222 5.097222 0.000000\nNi Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.706106 0.706106 0.293894 O\n0.293894 0.293894 0.706106 O\n0.706106 0.293894 0.706106 O\n0.293894 0.706106 0.293894 O\n0.293894 0.706106 0.706106 O\n0.706106 0.293894 0.293894 O\n0.543894 0.543894 0.956106 O\n0.956106 0.956106 0.543894 O\n0.543894 0.956106 0.543894 O\n0.956106 0.543894 0.956106 O\n0.956106 0.543894 0.543894 O\n0.543894 0.956106 0.956106 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb",
"density": 5.929528387226729,
"density_atomic": 0.08306002136739944,
"volume": 264.8687014260132,
"volume_molar": 7.250348195026657,
"formula_full": "Ni4 Sb4 O14",
"formula_reduced": "Ni2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -139.20803653000002,
"energy_per_atom": -6.32763802409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.42603653,
"band_gap": 1.0252999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.867000Z",
"spacegroup": 227
}
]
}