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&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12",
"results": [
{
"id": "mp-1216719",
"created_at": "2022-09-04T14:42:39.218911Z",
"structure_string": "U2 Te1 Se1\n1.0\n6.738166 -2.145277 0.000000\n6.738166 2.145277 0.000000\n6.055159 0.000000 3.652416\nU Te Se\n2 1 1\ndirect\n0.260024 0.260024 0.260024 U\n0.739976 0.739976 0.739976 U\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"U",
"Te",
"Se"
],
"chemical_system": "Se-Te-U",
"density": 10.734736886220048,
"density_atomic": 0.03788128271993928,
"volume": 105.59304524011145,
"volume_molar": 15.89740454282498,
"formula_full": "U2 Te1 Se1",
"formula_reduced": "U2TeSe",
"formula_anonymous": "ABC2",
"energy": -32.986749,
"energy_per_atom": -8.24668725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.092749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8395216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.573000Z",
"spacegroup": 166
},
{
"id": "mp-1177856",
"created_at": "2022-09-04T14:42:39.262782Z",
"structure_string": "Li8 Ti4 V12 O32\n1.0\n8.454878 0.000000 0.000000\n0.000000 8.454878 0.000000\n0.000000 0.000000 8.481893\nLi Ti V O\n8 4 12 32\ndirect\n0.755325 0.000088 0.624368 Li\n0.999912 0.244675 0.875632 Li\n0.000088 0.755325 0.375632 Li\n0.244675 0.999912 0.124368 Li\n0.255325 0.499912 0.625632 Li\n0.499912 0.255325 0.374368 Li\n0.500088 0.744675 0.874368 Li\n0.744675 0.500088 0.125632 Li\n0.873632 0.873632 0.000000 Ti\n0.126368 0.126368 0.500000 Ti\n0.373632 0.626368 0.250000 Ti\n0.626368 0.373632 0.750000 Ti\n0.877702 0.122298 0.250000 V\n0.875410 0.374578 0.500157 V\n0.874578 0.624590 0.750157 V\n0.125422 0.375410 0.250157 V\n0.124590 0.625422 0.000157 V\n0.122298 0.877702 0.750000 V\n0.377702 0.377702 0.000000 V\n0.375410 0.125422 0.749843 V\n0.374578 0.875410 0.499843 V\n0.625422 0.124590 0.999843 V\n0.624590 0.874578 0.249843 V\n0.622298 0.622298 0.500000 V\n0.867726 0.112798 0.016332 O\n0.879434 0.892035 0.235752 O\n0.859734 0.615569 0.506702 O\n0.887202 0.132274 0.483668 O\n0.860396 0.384277 0.740036 O\n0.884431 0.359734 0.256702 O\n0.884277 0.639604 0.990036 O\n0.892035 0.879434 0.764248 O\n0.107965 0.120566 0.264248 O\n0.115723 0.360396 0.490036 O\n0.115569 0.640266 0.756702 O\n0.139604 0.615723 0.240036 O\n0.112798 0.867726 0.983668 O\n0.140266 0.384431 0.006702 O\n0.120566 0.107965 0.735752 O\n0.132274 0.887202 0.516332 O\n0.367726 0.387202 0.233668 O\n0.379434 0.607965 0.014248 O\n0.359734 0.884431 0.743298 O\n0.387202 0.367726 0.766332 O\n0.360396 0.115723 0.509964 O\n0.384431 0.140266 0.993298 O\n0.384277 0.860396 0.259964 O\n0.392035 0.620566 0.485752 O\n0.607965 0.379434 0.985752 O\n0.615723 0.139604 0.759964 O\n0.615569 0.859734 0.493298 O\n0.639604 0.884277 0.009964 O\n0.612798 0.632274 0.266332 O\n0.640266 0.115569 0.243298 O\n0.620566 0.392035 0.514248 O\n0.632274 0.612798 0.733668 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.752747015838072,
"density_atomic": 0.09235928175399401,
"volume": 606.3277987496728,
"volume_molar": 6.520341697806217,
"formula_full": "Li8 Ti4 V12 O32",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -466.1612782,
"energy_per_atom": -8.324308539285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.7772782,
"band_gap": 1.0926999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0004922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.138000Z",
"spacegroup": 96
},
{
"id": "mp-19471",
"created_at": "2022-09-04T14:42:38.822153Z",
"structure_string": "Ba5 Sm8 Mn4 O21\n1.0\n5.654231 0.000000 1.655001\n2.827116 10.083723 0.827500\n-0.005553 0.000000 10.505179\nBa Sm Mn O\n5 8 4 21\ndirect\n0.467907 0.395339 0.668848 Ba\n0.136755 0.331152 0.395339 Ba\n0.863245 0.668848 0.604661 Ba\n0.532095 0.604661 0.331152 Ba\n0.000000 0.000000 0.000000 Ba\n0.588990 0.053423 0.768598 Sm\n0.357587 0.231402 0.053423 Sm\n0.642412 0.768598 0.946577 Sm\n0.411011 0.946577 0.231402 Sm\n0.752576 0.078301 0.416545 Sm\n0.169123 0.583454 0.078301 Sm\n0.830878 0.416545 0.921699 Sm\n0.247424 0.921699 0.583455 Sm\n0.959883 0.789285 0.290949 Mn\n0.250832 0.709051 0.789286 Mn\n0.749168 0.290949 0.210715 Mn\n0.040117 0.210715 0.709051 Mn\n0.099515 0.890093 0.406509 O\n0.506025 0.593491 0.890094 O\n0.989609 0.406509 0.109907 O\n0.396119 0.109906 0.593492 O\n0.900484 0.109906 0.593491 O\n0.493975 0.406509 0.109906 O\n0.010391 0.593491 0.890093 O\n0.603883 0.890093 0.406508 O\n0.929530 0.868792 0.774433 O\n0.703963 0.225567 0.868792 O\n0.798322 0.774433 0.131208 O\n0.572754 0.131208 0.225567 O\n0.070471 0.131208 0.225567 O\n0.296038 0.774433 0.131208 O\n0.201679 0.225567 0.868792 O\n0.427246 0.868792 0.774433 O\n0.375900 0.658425 0.589777 O\n0.500001 0.000000 0.000000 O\n0.624101 0.341576 0.410223 O\n0.965677 0.410223 0.658425 O\n0.034323 0.589777 0.341575 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sm",
"density": 6.778101656142532,
"density_atomic": 0.06343347392374372,
"volume": 599.0527973555655,
"volume_molar": 9.493632285123608,
"formula_full": "Ba5 Sm8 Mn4 O21",
"formula_reduced": "Ba5Sm8Mn4O21",
"formula_anonymous": "A4B5C8D21",
"energy": -310.0054883199999,
"energy_per_atom": -8.158039166315788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.90648832,
"band_gap": 0.5510999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9953499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.602000Z",
"spacegroup": 87
},
{
"id": "mp-1044426",
"created_at": "2022-09-04T14:42:38.875968Z",
"structure_string": "Ca2 Pr2 Ti4 O12\n1.0\n5.504201 0.000000 0.000000\n0.000000 5.550261 0.000000\n0.000000 0.000000 7.835626\nCa Pr Ti O\n2 2 4 12\ndirect\n0.489588 0.207319 0.000000 Ca\n0.989588 0.792681 0.500000 Ca\n0.009666 0.708904 0.000000 Pr\n0.509666 0.291096 0.500000 Pr\n0.000450 0.248299 0.750371 Ti\n0.000450 0.248299 0.249629 Ti\n0.500450 0.751701 0.250371 Ti\n0.500450 0.751701 0.749629 Ti\n0.077831 0.229488 0.500000 O\n0.214837 0.965378 0.791911 O\n0.214837 0.965378 0.208089 O\n0.286809 0.463986 0.206958 O\n0.286809 0.463986 0.793042 O\n0.418187 0.731989 0.500000 O\n0.577831 0.770512 0.000000 O\n0.714837 0.034622 0.708089 O\n0.714837 0.034622 0.291911 O\n0.786809 0.536014 0.706958 O\n0.786809 0.536014 0.293042 O\n0.918187 0.268011 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Pr",
"Ti",
"O"
],
"chemical_system": "Ca-O-Pr-Ti",
"density": 5.171015008067009,
"density_atomic": 0.08355041394491486,
"volume": 239.37643221236564,
"volume_molar": 7.207792847047321,
"formula_full": "Ca2 Pr2 Ti4 O12",
"formula_reduced": "CaPrTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -176.26128816,
"energy_per_atom": -8.813064407999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.01728816000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1547141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.813000Z",
"spacegroup": 31
},
{
"id": "mp-1099890",
"created_at": "2022-09-04T14:42:38.889279Z",
"structure_string": "Sr2 Ca6 Fe3 Co5 O24\n1.0\n5.413951 -5.428692 0.000000\n5.413951 5.428692 0.000000\n0.000000 0.000000 7.663501\nSr Ca Fe Co O\n2 6 3 5 24\ndirect\n0.750963 0.750963 0.251181 Sr\n0.750963 0.750963 0.748819 Sr\n0.753084 0.247316 0.250293 Ca\n0.247250 0.247250 0.249743 Ca\n0.247316 0.753084 0.250293 Ca\n0.753084 0.247316 0.749707 Ca\n0.247250 0.247250 0.750257 Ca\n0.247316 0.753084 0.749707 Ca\n0.001283 0.001283 0.000000 Fe\n0.001576 0.499017 0.000000 Fe\n0.499017 0.001576 0.000000 Fe\n0.499010 0.499010 0.000000 Co\n0.001337 0.001337 0.500000 Co\n0.001796 0.498016 0.500000 Co\n0.498016 0.001796 0.500000 Co\n0.498001 0.498001 0.500000 Co\n0.004353 0.004353 0.251098 O\n0.003839 0.495800 0.252484 O\n0.495800 0.003839 0.252484 O\n0.496533 0.496533 0.260496 O\n0.004353 0.004353 0.748902 O\n0.003839 0.495800 0.747516 O\n0.495800 0.003839 0.747516 O\n0.496533 0.496533 0.739504 O\n0.751726 0.005724 0.000000 O\n0.745137 0.493288 0.000000 O\n0.248441 0.002209 0.000000 O\n0.255612 0.498306 0.000000 O\n0.753757 0.006848 0.500000 O\n0.761894 0.493899 0.500000 O\n0.246195 0.001873 0.500000 O\n0.238882 0.497899 0.500000 O\n0.002209 0.248441 0.000000 O\n0.005724 0.751726 0.000000 O\n0.498306 0.255612 0.000000 O\n0.493288 0.745137 0.000000 O\n0.001873 0.246195 0.500000 O\n0.006848 0.753757 0.500000 O\n0.497899 0.238882 0.500000 O\n0.493899 0.761894 0.500000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.651632899534596,
"density_atomic": 0.0887959696459584,
"volume": 450.47089591436907,
"volume_molar": 6.781997858699099,
"formula_full": "Sr2 Ca6 Fe3 Co5 O24",
"formula_reduced": "Sr2Ca6Fe3Co5O24",
"formula_anonymous": "A2B3C5D6E24",
"energy": -276.53612214,
"energy_per_atom": -6.9134030535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.09012214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.440389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.858000Z",
"spacegroup": 38
},
{
"id": "mp-4156",
"created_at": "2022-09-04T14:42:38.916378Z",
"structure_string": "Li4 Zr2 O6\n1.0\n4.572593 2.725589 0.000000\n-4.572593 2.725589 0.000000\n0.000000 2.057271 5.059142\nLi Zr O\n4 2 6\ndirect\n0.741728 0.258272 0.250000 Li\n0.258272 0.741728 0.750000 Li\n0.424052 0.575948 0.250000 Li\n0.575948 0.424052 0.750000 Li\n0.090947 0.909053 0.250000 Zr\n0.909053 0.090947 0.750000 Zr\n0.500000 0.000000 0.000000 O\n0.154625 0.306354 0.987215 O\n0.306354 0.154625 0.487215 O\n0.845375 0.693646 0.012785 O\n0.693646 0.845375 0.512785 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Zr",
"O"
],
"chemical_system": "Li-O-Zr",
"density": 4.032147565131905,
"density_atomic": 0.09515934981812516,
"volume": 126.10426640088644,
"volume_molar": 6.32848035585564,
"formula_full": "Li4 Zr2 O6",
"formula_reduced": "Li2ZrO3",
"formula_anonymous": "AB2C3",
"energy": -90.90130371,
"energy_per_atom": -7.575108642499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.77930371,
"band_gap": 3.6433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.433000Z",
"spacegroup": 15
},
{
"id": "mp-1448",
"created_at": "2022-09-04T14:42:38.944192Z",
"structure_string": "Nd2 Ga2\n1.0\n2.240549 -5.668392 0.000000\n2.240549 5.668392 0.000000\n0.000000 0.000000 4.186059\nNd Ga\n2 2\ndirect\n0.859439 0.140561 0.750000 Nd\n0.140561 0.859439 0.250000 Nd\n0.570915 0.429085 0.750000 Ga\n0.429085 0.570915 0.250000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Ga"
],
"chemical_system": "Ga-Nd",
"density": 6.683010873247207,
"density_atomic": 0.037619266883100855,
"volume": 106.32849418436861,
"volume_molar": 16.00812896942773,
"formula_full": "Nd2 Ga2",
"formula_reduced": "NdGa",
"formula_anonymous": "AB",
"energy": -17.94520636,
"energy_per_atom": -4.48630159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.94520636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.960000Z",
"spacegroup": 63
},
{
"id": "mp-1203572",
"created_at": "2022-09-04T14:42:39.111535Z",
"structure_string": "Er22 Ge20\n1.0\n-5.433189 5.433189 8.155593\n5.433189 -5.433189 8.155593\n5.433189 5.433189 -8.155593\nEr Ge\n22 20\ndirect\n0.809990 0.062139 0.252150 Er\n0.809990 0.557840 0.747850 Er\n0.062139 0.809990 0.252150 Er\n0.557840 0.809990 0.747850 Er\n0.190010 0.937861 0.747850 Er\n0.190010 0.442160 0.252150 Er\n0.937861 0.190010 0.747850 Er\n0.442160 0.190010 0.252150 Er\n0.177697 0.177697 0.355394 Er\n0.822303 0.822303 0.644606 Er\n0.177697 0.822303 0.000000 Er\n0.822303 0.177697 0.000000 Er\n0.660177 0.660177 0.000000 Er\n0.339823 0.339823 0.000000 Er\n0.602600 0.926819 0.324219 Er\n0.602600 0.278380 0.675781 Er\n0.926819 0.602600 0.324219 Er\n0.278380 0.602600 0.675781 Er\n0.397400 0.073181 0.675781 Er\n0.397400 0.721620 0.324219 Er\n0.073181 0.397400 0.675781 Er\n0.721620 0.397400 0.324219 Er\n0.360397 0.000000 0.360397 Ge\n0.639603 0.000000 0.639603 Ge\n0.000000 0.639603 0.639603 Ge\n0.000000 0.360397 0.360397 Ge\n0.886988 0.886988 0.000000 Ge\n0.113012 0.113012 0.000000 Ge\n0.379778 0.379778 0.759556 Ge\n0.620222 0.620222 0.240444 Ge\n0.379778 0.620222 0.000000 Ge\n0.620222 0.379778 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.890620 0.890620 0.419467 Ge\n0.471153 0.471153 0.580533 Ge\n0.890620 0.471153 0.000000 Ge\n0.471153 0.890620 0.000000 Ge\n0.109380 0.109380 0.580533 Ge\n0.528847 0.528847 0.419467 Ge\n0.109380 0.528847 0.000000 Ge\n0.528847 0.109380 0.000000 Ge\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Er",
"Ge"
],
"chemical_system": "Er-Ge",
"density": 8.850192660790901,
"density_atomic": 0.043613820228326314,
"volume": 962.9975035464064,
"volume_molar": 13.807872661631093,
"formula_full": "Er22 Ge20",
"formula_reduced": "Er11Ge10",
"formula_anonymous": "A10B11",
"energy": -228.2662825,
"energy_per_atom": -5.434911488095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.2662825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0143986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.667000Z",
"spacegroup": 139
},
{
"id": "mp-23582",
"created_at": "2022-09-04T14:42:39.295243Z",
"structure_string": "K1 Li6 Bi1 O6\n1.0\n3.495753 -4.284404 0.000000\n3.495753 4.284404 0.000000\n-1.755224 0.000000 5.243625\nK Li Bi O\n1 6 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.343538 0.656462 Li\n0.656462 0.000000 0.343538 Li\n0.656462 0.343538 0.000000 Li\n0.343538 0.000000 0.656462 Li\n0.000000 0.656462 0.343538 Li\n0.343538 0.656462 0.000000 Li\n0.000000 0.000000 0.000000 Bi\n0.280089 0.908605 0.280089 O\n0.908605 0.280089 0.280089 O\n0.719911 0.719911 0.091395 O\n0.719911 0.091395 0.719911 O\n0.091395 0.719911 0.719911 O\n0.280089 0.280089 0.908605 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-K-Li-O",
"density": 4.077835646068977,
"density_atomic": 0.08913232999533384,
"volume": 157.06983089898932,
"volume_molar": 6.756404505879365,
"formula_full": "K1 Li6 Bi1 O6",
"formula_reduced": "KLi6BiO6",
"formula_anonymous": "ABC6D6",
"energy": -73.95549487,
"energy_per_atom": -5.282535347857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.83349487,
"band_gap": 1.5730000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.204000Z",
"spacegroup": 166
},
{
"id": "mp-1215121",
"created_at": "2022-09-04T14:42:39.308553Z",
"structure_string": "Ba4 Cu4 H48 C16 O56\n1.0\n5.353050 8.208830 0.000000\n-5.353050 8.208830 0.000000\n0.000000 2.934278 15.881271\nBa Cu H C O\n4 4 48 16 56\ndirect\n0.390692 0.326311 0.209066 Ba\n0.609308 0.673689 0.790934 Ba\n0.673689 0.609308 0.290934 Ba\n0.326311 0.390692 0.709066 Ba\n0.817588 0.968721 0.456590 Cu\n0.182412 0.031279 0.543410 Cu\n0.031279 0.182412 0.043410 Cu\n0.968721 0.817588 0.956590 Cu\n0.378225 0.111307 0.069393 H\n0.621775 0.888693 0.930607 H\n0.888693 0.621775 0.430607 H\n0.111307 0.378225 0.569393 H\n0.342453 0.574147 0.043270 H\n0.657547 0.425853 0.956730 H\n0.425853 0.657547 0.456730 H\n0.574147 0.342453 0.543270 H\n0.420749 0.801231 0.008988 H\n0.579251 0.198769 0.991012 H\n0.198769 0.579251 0.491012 H\n0.801231 0.420749 0.508988 H\n0.527589 0.005839 0.108186 H\n0.472411 0.994161 0.891814 H\n0.994161 0.472411 0.391814 H\n0.005839 0.527589 0.608186 H\n0.785721 0.886344 0.286976 H\n0.214279 0.113656 0.713024 H\n0.113656 0.214279 0.213024 H\n0.886344 0.785721 0.786976 H\n0.580089 0.326555 0.371672 H\n0.419911 0.673445 0.628328 H\n0.673445 0.419911 0.128328 H\n0.326555 0.580089 0.871672 H\n0.479676 0.786939 0.454899 H\n0.520324 0.213061 0.545101 H\n0.213061 0.520324 0.045101 H\n0.786939 0.479676 0.954899 H\n0.539157 0.576453 0.112659 H\n0.460843 0.423547 0.887341 H\n0.423547 0.460843 0.387341 H\n0.576453 0.539157 0.612659 H\n0.624571 0.946702 0.336149 H\n0.375429 0.053298 0.663851 H\n0.053298 0.375429 0.163851 H\n0.946702 0.624571 0.836149 H\n0.301643 0.887677 0.279256 H\n0.698357 0.112323 0.720744 H\n0.112323 0.698357 0.220744 H\n0.887677 0.301643 0.779256 H\n0.365635 0.788937 0.204444 H\n0.634365 0.211063 0.795556 H\n0.211063 0.634365 0.295556 H\n0.788937 0.365635 0.704444 H\n0.272128 0.823161 0.068389 H\n0.727872 0.176839 0.931611 H\n0.176839 0.727872 0.431610 H\n0.823161 0.272128 0.568389 H\n0.352109 0.092976 0.404011 C\n0.647891 0.907024 0.595989 C\n0.907024 0.647891 0.095989 C\n0.092976 0.352109 0.904011 C\n0.811653 0.130762 0.151489 C\n0.188347 0.869238 0.848511 C\n0.869238 0.188347 0.348511 C\n0.130762 0.811653 0.651489 C\n0.764001 0.791953 0.084875 C\n0.235999 0.208047 0.915125 C\n0.208047 0.235999 0.415125 C\n0.791953 0.764001 0.584875 C\n0.952052 0.980496 0.153863 C\n0.047948 0.019504 0.846137 C\n0.019504 0.047948 0.346137 C\n0.980496 0.952052 0.653863 C\n0.466160 0.112223 0.090566 O\n0.533840 0.887777 0.909434 O\n0.887777 0.533840 0.409434 O\n0.112223 0.466160 0.590566 O\n0.723381 0.861021 0.335894 O\n0.276619 0.138979 0.664106 O\n0.138979 0.276619 0.164106 O\n0.861021 0.723381 0.835894 O\n0.770924 0.881392 0.018288 O\n0.229076 0.118608 0.981712 O\n0.118608 0.229076 0.481712 O\n0.881392 0.770924 0.518288 O\n0.446512 0.090588 0.342195 O\n0.553488 0.909412 0.657805 O\n0.909412 0.553488 0.157805 O\n0.090588 0.446512 0.842195 O\n0.652450 0.814964 0.138051 O\n0.347550 0.185036 0.861949 O\n0.185036 0.347550 0.361949 O\n0.814964 0.652450 0.638051 O\n0.321560 0.482278 0.050516 O\n0.678440 0.517722 0.949484 O\n0.517722 0.678440 0.449484 O\n0.482278 0.321560 0.550516 O\n0.693213 0.138821 0.194796 O\n0.306787 0.861179 0.805204 O\n0.861179 0.306787 0.305204 O\n0.138821 0.693213 0.694796 O\n0.386262 0.797844 0.260116 O\n0.613738 0.202156 0.739884 O\n0.202156 0.613738 0.239884 O\n0.797844 0.386262 0.760116 O\n0.504718 0.416327 0.343677 O\n0.495282 0.583673 0.656323 O\n0.583673 0.495282 0.156323 O\n0.416327 0.504718 0.843677 O\n0.636776 0.015639 0.537926 O\n0.363224 0.984361 0.462074 O\n0.984361 0.363224 0.962074 O\n0.015639 0.636776 0.037926 O\n0.759481 0.169051 0.397875 O\n0.240519 0.830949 0.602125 O\n0.830949 0.240519 0.102125 O\n0.169051 0.759481 0.897875 O\n0.129810 0.053468 0.297693 O\n0.870190 0.946532 0.702307 O\n0.946532 0.870190 0.202307 O\n0.053468 0.129810 0.797693 O\n0.066795 0.981758 0.103338 O\n0.933205 0.018242 0.896662 O\n0.018242 0.933205 0.396662 O\n0.981758 0.066795 0.603338 O\n0.374656 0.750291 0.055172 O\n0.625344 0.249709 0.944828 O\n0.249709 0.625344 0.444828 O\n0.750291 0.374656 0.555172 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Ba",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "Ba-C-Cu-H-O",
"density": 2.3081042101214795,
"density_atomic": 0.09170904175228799,
"volume": 1395.718432493671,
"volume_molar": 6.566572548283941,
"formula_full": "Ba4 Cu4 H48 C16 O56",
"formula_reduced": "BaCuH12(C2O7)2",
"formula_anonymous": "ABC4D12E14",
"energy": -801.32118463,
"energy_per_atom": -6.260321754921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -762.84918463,
"band_gap": 0.0036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0150805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.622000Z",
"spacegroup": 15
},
{
"id": "mp-1194401",
"created_at": "2022-09-04T14:42:38.822124Z",
"structure_string": "Sr10 Sn4 As12\n1.0\n4.325854 0.000000 0.000000\n0.000000 12.599344 0.000000\n0.000000 0.000000 14.249651\nSr Sn As\n10 4 12\ndirect\n0.000000 0.621379 0.257210 Sr\n0.000000 0.378621 0.742790 Sr\n0.000000 0.121379 0.242790 Sr\n0.000000 0.878621 0.757210 Sr\n0.000000 0.869255 0.433252 Sr\n0.000000 0.130745 0.566748 Sr\n0.000000 0.369255 0.066748 Sr\n0.000000 0.630745 0.933252 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.786084 0.104527 Sn\n0.500000 0.213916 0.895473 Sn\n0.500000 0.286084 0.395473 Sn\n0.500000 0.713916 0.604527 Sn\n0.500000 0.575914 0.102165 As\n0.500000 0.424086 0.897835 As\n0.500000 0.075914 0.397835 As\n0.500000 0.924086 0.602165 As\n0.500000 0.670325 0.421356 As\n0.500000 0.329675 0.578644 As\n0.500000 0.170325 0.078644 As\n0.500000 0.829675 0.921356 As\n0.000000 0.869079 0.195861 As\n0.000000 0.130921 0.804139 As\n0.000000 0.369079 0.304139 As\n0.000000 0.630921 0.695861 As\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"As"
],
"chemical_system": "As-Sn-Sr",
"density": 4.810904585008902,
"density_atomic": 0.033477215569006555,
"volume": 776.6476260968067,
"volume_molar": 17.988774327980074,
"formula_full": "Sr10 Sn4 As12",
"formula_reduced": "Sr5(SnAs3)2",
"formula_anonymous": "A2B5C6",
"energy": -112.18642164,
"energy_per_atom": -4.314862370769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.18642164,
"band_gap": 0.0937000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.429000Z",
"spacegroup": 55
},
{
"id": "mp-672972",
"created_at": "2022-09-04T14:42:38.240652Z",
"structure_string": "Sn4 P12 O36\n1.0\n9.483057 0.000000 0.000000\n-2.758104 9.821865 0.000000\n-3.542453 -4.580342 8.860415\nSn P O\n4 12 36\ndirect\n0.235431 0.737241 0.271052 Sn\n0.764569 0.262759 0.728948 Sn\n0.698461 0.862115 0.808281 Sn\n0.301539 0.137885 0.191719 Sn\n0.619606 0.976511 0.373226 P\n0.849759 0.491191 0.107192 P\n0.150241 0.508809 0.892808 P\n0.795642 0.037805 0.191170 P\n0.684269 0.444051 0.298713 P\n0.578932 0.684239 0.401367 P\n0.315731 0.555949 0.701287 P\n0.204358 0.962195 0.808830 P\n0.380394 0.023489 0.626774 P\n0.421068 0.315761 0.598633 P\n0.902294 0.786071 0.099154 P\n0.097706 0.213929 0.900846 P\n0.390723 0.427881 0.720752 O\n0.168190 0.493414 0.558281 O\n0.345259 0.307126 0.447865 O\n0.391558 0.642480 0.333525 O\n0.068404 0.813690 0.692150 O\n0.727956 0.129702 0.513822 O\n0.433318 0.928013 0.317751 O\n0.196020 0.370867 0.902839 O\n0.702216 0.999209 0.028285 O\n0.332268 0.152841 0.598364 O\n0.566682 0.071987 0.682249 O\n0.850457 0.769301 0.942493 O\n0.810846 0.380866 0.951832 O\n0.465970 0.702767 0.763500 O\n0.647184 0.983888 0.238677 O\n0.831810 0.506586 0.441719 O\n0.654741 0.692874 0.552135 O\n0.189154 0.619134 0.048168 O\n0.970089 0.440605 0.772972 O\n0.149543 0.230699 0.057507 O\n0.931596 0.186310 0.307850 O\n0.148903 0.103357 0.803745 O\n0.851097 0.896643 0.196255 O\n0.029911 0.559395 0.227028 O\n0.608442 0.357520 0.666475 O\n0.352816 0.016112 0.761323 O\n0.609277 0.572119 0.279248 O\n0.911626 0.163961 0.809409 O\n0.272044 0.870298 0.486178 O\n0.297784 0.000791 0.971715 O\n0.534030 0.297233 0.236500 O\n0.803980 0.629133 0.097161 O\n0.275208 0.589225 0.847996 O\n0.667732 0.847159 0.401636 O\n0.088374 0.836039 0.190591 O\n0.724792 0.410775 0.152004 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 2.86224014922673,
"density_atomic": 0.06300963421875448,
"volume": 825.2706216238035,
"volume_molar": 9.55749201636778,
"formula_full": "Sn4 P12 O36",
"formula_reduced": "Sn(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -385.58853589,
"energy_per_atom": -7.415164151730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.85653589,
"band_gap": 2.3452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.266000Z",
"spacegroup": 2
}
]
}