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=-energy_uncorrected&page=11505",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11503",
"results": [
{
"id": "mp-1179240",
"created_at": "2022-09-04T14:45:18.124511Z",
"structure_string": "Tl12 Sn6 Ge18 O54\n1.0\n6.178524 -10.701518 0.000000\n6.178524 10.701518 0.000000\n0.000000 0.000000 10.777179\nTl Sn Ge O\n12 6 18 54\ndirect\n0.999258 0.638306 0.023578 Tl\n0.639048 0.000742 0.023578 Tl\n0.361694 0.360952 0.023578 Tl\n0.639048 0.638306 0.523578 Tl\n0.999258 0.360952 0.523578 Tl\n0.361694 0.000742 0.523578 Tl\n0.000742 0.361694 0.976422 Tl\n0.360952 0.999258 0.976422 Tl\n0.638306 0.639048 0.976422 Tl\n0.360952 0.361694 0.476422 Tl\n0.000742 0.639048 0.476422 Tl\n0.638306 0.999258 0.476422 Tl\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.005809 Sn\n0.333333 0.666667 0.505809 Sn\n0.666667 0.333333 0.994191 Sn\n0.666667 0.333333 0.494191 Sn\n0.000000 0.822774 0.250000 Ge\n0.822774 0.000000 0.250000 Ge\n0.177226 0.177226 0.250000 Ge\n0.822774 0.822774 0.750000 Ge\n0.000000 0.177226 0.750000 Ge\n0.177226 0.000000 0.750000 Ge\n0.717189 0.165391 0.739338 Ge\n0.448203 0.282811 0.739338 Ge\n0.834609 0.551797 0.739338 Ge\n0.448203 0.165391 0.239338 Ge\n0.717189 0.551797 0.239338 Ge\n0.834609 0.282811 0.239338 Ge\n0.282811 0.834609 0.260662 Ge\n0.551797 0.717189 0.260662 Ge\n0.165391 0.448203 0.260662 Ge\n0.551797 0.834609 0.760662 Ge\n0.282811 0.448203 0.760662 Ge\n0.165391 0.717189 0.760662 Ge\n0.000000 0.378399 0.250000 O\n0.378399 0.000000 0.250000 O\n0.621601 0.621601 0.250000 O\n0.378399 0.378399 0.750000 O\n0.000000 0.621601 0.750000 O\n0.621601 0.000000 0.750000 O\n0.872828 0.202154 0.697365 O\n0.329326 0.127172 0.697365 O\n0.797846 0.670674 0.697365 O\n0.329326 0.202154 0.197365 O\n0.872828 0.670674 0.197365 O\n0.797846 0.127172 0.197365 O\n0.127172 0.797846 0.302635 O\n0.670674 0.872828 0.302635 O\n0.202154 0.329326 0.302635 O\n0.670674 0.797846 0.802635 O\n0.127172 0.329326 0.802635 O\n0.202154 0.872828 0.802635 O\n0.844476 0.912466 0.616685 O\n0.067990 0.155524 0.616685 O\n0.087534 0.932010 0.616685 O\n0.067990 0.912466 0.116685 O\n0.844476 0.932010 0.116685 O\n0.087534 0.155524 0.116685 O\n0.155524 0.087534 0.383315 O\n0.932010 0.844476 0.383315 O\n0.912466 0.067990 0.383315 O\n0.932010 0.087534 0.883315 O\n0.155524 0.067990 0.883315 O\n0.912466 0.844476 0.883315 O\n0.721369 0.227022 0.887500 O\n0.505653 0.278631 0.887500 O\n0.772978 0.494347 0.887500 O\n0.505653 0.227022 0.387500 O\n0.721369 0.494347 0.387500 O\n0.772978 0.278631 0.387500 O\n0.278631 0.772978 0.112500 O\n0.494347 0.721369 0.112500 O\n0.227022 0.505653 0.112500 O\n0.494347 0.772978 0.612500 O\n0.278631 0.505653 0.612500 O\n0.227022 0.721369 0.612500 O\n0.640440 0.189438 0.613396 O\n0.548997 0.359560 0.613396 O\n0.810562 0.451003 0.613396 O\n0.548997 0.189438 0.113396 O\n0.640440 0.451003 0.113396 O\n0.810562 0.359560 0.113396 O\n0.359560 0.810562 0.386604 O\n0.451003 0.640440 0.386604 O\n0.189438 0.548997 0.386604 O\n0.451003 0.810562 0.886604 O\n0.359560 0.548997 0.886604 O\n0.189438 0.640440 0.886604 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Tl",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sn-Tl",
"density": 6.217674171885544,
"density_atomic": 0.06315057267687874,
"volume": 1425.1652231326736,
"volume_molar": 9.536161755513078,
"formula_full": "Tl12 Sn6 Ge18 O54",
"formula_reduced": "Tl2Sn(GeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -565.75576284,
"energy_per_atom": -6.286175142666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.65776284,
"band_gap": 2.4616,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.381000Z",
"spacegroup": 165
},
{
"id": "mp-555459",
"created_at": "2022-09-04T14:48:25.298705Z",
"structure_string": "Ce2 Tl10 Cu4 N24 O48\n1.0\n10.772547 0.000000 0.000000\n0.000000 10.772547 0.000000\n0.000000 0.000000 10.772547\nCe Tl Cu N O\n2 10 4 24 48\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.750000 Tl\n0.250000 0.750000 0.250000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.750000 0.250000 0.250000 Tl\n0.000000 0.000000 0.500000 Tl\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.255852 0.252606 0.446457 N\n0.553543 0.744148 0.252606 N\n0.446457 0.744148 0.747394 N\n0.252606 0.553543 0.744148 N\n0.744148 0.747394 0.446457 N\n0.752606 0.053543 0.755852 N\n0.053543 0.755852 0.752606 N\n0.553543 0.255852 0.747394 N\n0.252606 0.446457 0.255852 N\n0.755852 0.247394 0.946457 N\n0.747394 0.553543 0.255852 N\n0.244148 0.247394 0.053543 N\n0.255852 0.747394 0.553543 N\n0.752606 0.946457 0.244148 N\n0.446457 0.255852 0.252606 N\n0.247394 0.946457 0.755852 N\n0.247394 0.053543 0.244148 N\n0.946457 0.755852 0.247394 N\n0.747394 0.446457 0.744148 N\n0.744148 0.252606 0.553543 N\n0.244148 0.752606 0.946457 N\n0.755852 0.752606 0.053543 N\n0.946457 0.244148 0.752606 N\n0.053543 0.244148 0.247394 N\n0.252669 0.006684 0.656400 O\n0.752669 0.506684 0.843600 O\n0.156400 0.752669 0.493316 O\n0.993316 0.343600 0.252669 O\n0.656400 0.252669 0.006684 O\n0.004629 0.854897 0.219205 O\n0.145103 0.219205 0.995371 O\n0.719205 0.495371 0.354897 O\n0.343600 0.747331 0.006684 O\n0.780795 0.004629 0.145103 O\n0.843600 0.752669 0.506684 O\n0.145103 0.780795 0.004629 O\n0.493316 0.156400 0.752669 O\n0.645103 0.719205 0.504629 O\n0.780795 0.995371 0.854897 O\n0.656400 0.747331 0.993316 O\n0.645103 0.280795 0.495371 O\n0.006684 0.656400 0.252669 O\n0.843600 0.247331 0.493316 O\n0.854897 0.780795 0.995371 O\n0.280795 0.495371 0.645103 O\n0.006684 0.343600 0.747331 O\n0.004629 0.145103 0.780795 O\n0.493316 0.843600 0.247331 O\n0.752669 0.493316 0.156400 O\n0.995371 0.145103 0.219205 O\n0.156400 0.247331 0.506684 O\n0.747331 0.006684 0.343600 O\n0.343600 0.252669 0.993316 O\n0.280795 0.504629 0.354897 O\n0.495371 0.354897 0.719205 O\n0.354897 0.719205 0.495371 O\n0.993316 0.656400 0.747331 O\n0.504629 0.645103 0.719205 O\n0.506684 0.843600 0.752669 O\n0.252669 0.993316 0.343600 O\n0.495371 0.645103 0.280795 O\n0.506684 0.156400 0.247331 O\n0.747331 0.993316 0.656400 O\n0.247331 0.493316 0.843600 O\n0.854897 0.219205 0.004629 O\n0.995371 0.854897 0.780795 O\n0.219205 0.995371 0.145103 O\n0.354897 0.280795 0.504629 O\n0.247331 0.506684 0.156400 O\n0.719205 0.504629 0.645103 O\n0.504629 0.354897 0.280795 O\n0.219205 0.004629 0.854897 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ce",
"Tl",
"Cu",
"N",
"O"
],
"chemical_system": "Ce-Cu-N-O-Tl",
"density": 4.89128114003615,
"density_atomic": 0.07039267666312933,
"volume": 1250.1300443671455,
"volume_molar": 8.555067153959087,
"formula_full": "Ce2 Tl10 Cu4 N24 O48",
"formula_reduced": "CeTl5Cu2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -561.64388516,
"energy_per_atom": -6.382316876818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.66788516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.990903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:13.582000Z",
"spacegroup": 201
},
{
"id": "mp-559833",
"created_at": "2022-09-04T14:48:25.027919Z",
"structure_string": "Na16 Y8 C8 O24 F24\n1.0\n6.540490 0.000000 0.000000\n0.000000 10.793002 0.000000\n0.000000 0.000000 14.250976\nNa Y C O F\n16 8 8 24 24\ndirect\n0.052543 0.993304 0.607092 Na\n0.235642 0.278292 0.256104 Na\n0.552543 0.506696 0.392908 Na\n0.052543 0.506696 0.107092 Na\n0.764358 0.778292 0.243896 Na\n0.235642 0.221708 0.756104 Na\n0.264358 0.778292 0.256104 Na\n0.264358 0.721708 0.756104 Na\n0.947457 0.493304 0.892908 Na\n0.447457 0.006696 0.107092 Na\n0.735642 0.278292 0.243896 Na\n0.764358 0.721708 0.743896 Na\n0.552543 0.993304 0.892908 Na\n0.447457 0.493304 0.607092 Na\n0.735642 0.221708 0.743896 Na\n0.947457 0.006696 0.392908 Na\n0.994377 0.316100 0.514207 Y\n0.005623 0.683900 0.485793 Y\n0.994377 0.183900 0.014207 Y\n0.005623 0.816100 0.985793 Y\n0.505623 0.816100 0.514207 Y\n0.505623 0.683900 0.014207 Y\n0.494377 0.316100 0.985793 Y\n0.494377 0.183900 0.485793 Y\n0.996949 0.517561 0.325334 C\n0.503051 0.017561 0.325334 C\n0.003051 0.482439 0.674666 C\n0.996949 0.982439 0.825334 C\n0.503051 0.482439 0.825334 C\n0.496949 0.982439 0.674666 C\n0.496949 0.517561 0.174666 C\n0.003051 0.017561 0.174666 C\n0.431997 0.487450 0.089450 O\n0.998724 0.438536 0.259001 O\n0.931997 0.012550 0.910550 O\n0.001276 0.938536 0.240999 O\n0.551938 0.867644 0.684330 O\n0.051938 0.632356 0.315670 O\n0.051938 0.867644 0.815670 O\n0.948062 0.132356 0.184330 O\n0.068003 0.512550 0.589450 O\n0.431997 0.012550 0.589450 O\n0.501276 0.938536 0.259001 O\n0.001276 0.561464 0.740999 O\n0.551938 0.632356 0.184330 O\n0.448062 0.132356 0.315670 O\n0.568003 0.512550 0.910550 O\n0.498724 0.438536 0.240999 O\n0.568003 0.987450 0.410550 O\n0.501276 0.561464 0.759001 O\n0.998724 0.061464 0.759001 O\n0.448062 0.367644 0.815670 O\n0.931997 0.487450 0.410550 O\n0.068003 0.987450 0.089450 O\n0.948062 0.367644 0.684330 O\n0.498724 0.061464 0.740999 O\n0.849195 0.625832 0.020568 F\n0.708934 0.661656 0.579388 F\n0.150805 0.374168 0.979432 F\n0.349195 0.874168 0.979432 F\n0.197917 0.779321 0.601668 F\n0.802083 0.279321 0.898332 F\n0.197917 0.720679 0.101668 F\n0.302083 0.279321 0.601668 F\n0.791066 0.338344 0.079388 F\n0.697917 0.720679 0.398332 F\n0.291066 0.338344 0.420612 F\n0.208934 0.838344 0.420612 F\n0.802083 0.220679 0.398332 F\n0.849195 0.874168 0.520568 F\n0.650805 0.374168 0.520568 F\n0.302083 0.220679 0.101668 F\n0.150805 0.125832 0.479432 F\n0.291066 0.161656 0.920612 F\n0.697917 0.779321 0.898332 F\n0.208934 0.661656 0.920612 F\n0.349195 0.625832 0.479432 F\n0.791066 0.161656 0.579388 F\n0.708934 0.838344 0.079388 F\n0.650805 0.125832 0.020568 F\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Y",
"C",
"O",
"F"
],
"chemical_system": "C-F-Na-O-Y",
"density": 3.3262278338095705,
"density_atomic": 0.07952301452929064,
"volume": 1005.9980808515963,
"volume_molar": 7.572827558972718,
"formula_full": "Na16 Y8 C8 O24 F24",
"formula_reduced": "Na2YC(OF)3",
"formula_anonymous": "ABC2D3E3",
"energy": -556.2445311600001,
"energy_per_atom": -6.953056639500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.66853116,
"band_gap": 5.1377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.918000Z",
"spacegroup": 61
},
{
"id": "mp-1196570",
"created_at": "2022-09-04T14:47:56.792953Z",
"structure_string": "Rb8 Lu4 Si16 O40 F4\n1.0\n8.636359 0.000000 0.000000\n0.000000 11.800324 0.000000\n0.000000 4.424281 11.097070\nRb Lu Si O F\n8 4 16 40 4\ndirect\n0.750000 0.553316 0.549953 Rb\n0.250000 0.446684 0.450047 Rb\n0.250000 0.917994 0.079125 Rb\n0.750000 0.082006 0.920875 Rb\n0.750000 0.000493 0.528676 Rb\n0.250000 0.999507 0.471324 Rb\n0.250000 0.535601 0.031412 Rb\n0.750000 0.464399 0.968588 Rb\n0.003575 0.706546 0.709475 Lu\n0.503575 0.293454 0.290525 Lu\n0.996425 0.293454 0.290525 Lu\n0.496425 0.706546 0.709475 Lu\n0.937335 0.612833 0.229614 Si\n0.437335 0.387167 0.770386 Si\n0.062665 0.387167 0.770386 Si\n0.562665 0.612833 0.229614 Si\n0.068690 0.981137 0.755559 Si\n0.568690 0.018863 0.244441 Si\n0.931310 0.018863 0.244441 Si\n0.431310 0.981137 0.755559 Si\n0.433457 0.756950 0.384092 Si\n0.933457 0.243050 0.615908 Si\n0.566543 0.243050 0.615908 Si\n0.066543 0.756950 0.384092 Si\n0.932099 0.774895 0.963607 Si\n0.432099 0.225105 0.036393 Si\n0.067901 0.225105 0.036393 Si\n0.567901 0.774895 0.963607 Si\n0.750000 0.598200 0.221002 O\n0.250000 0.401800 0.778998 O\n0.750000 0.273670 0.632760 O\n0.250000 0.726330 0.367240 O\n0.994351 0.725534 0.104781 O\n0.494351 0.274466 0.895219 O\n0.005649 0.274466 0.895219 O\n0.505649 0.725534 0.104781 O\n0.969047 0.658232 0.343144 O\n0.469047 0.341768 0.656856 O\n0.030953 0.341768 0.656856 O\n0.530953 0.658232 0.343144 O\n0.250000 0.026665 0.749046 O\n0.750000 0.973335 0.250954 O\n0.960758 0.104867 0.718387 O\n0.460758 0.895133 0.281613 O\n0.039242 0.895133 0.281613 O\n0.539242 0.104867 0.718387 O\n0.028202 0.905507 0.900390 O\n0.528202 0.094493 0.099610 O\n0.971798 0.094493 0.099610 O\n0.471798 0.905507 0.900390 O\n0.750000 0.817145 0.963247 O\n0.250000 0.182855 0.036753 O\n0.027010 0.488426 0.248443 O\n0.527010 0.511574 0.751557 O\n0.972990 0.511574 0.751557 O\n0.472990 0.488426 0.248443 O\n0.031864 0.902418 0.674991 O\n0.531864 0.097582 0.325009 O\n0.968136 0.097582 0.325009 O\n0.468136 0.902418 0.674991 O\n0.962279 0.679861 0.899640 O\n0.462279 0.320139 0.100360 O\n0.037721 0.320139 0.100360 O\n0.537721 0.679861 0.899640 O\n0.022249 0.745657 0.517146 O\n0.522249 0.254343 0.482854 O\n0.977751 0.254343 0.482854 O\n0.477751 0.745657 0.517146 O\n0.750000 0.729739 0.678971 F\n0.250000 0.270261 0.321029 F\n0.250000 0.681821 0.746283 F\n0.750000 0.318179 0.253717 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Rb",
"Lu",
"Si",
"O",
"F"
],
"chemical_system": "F-Lu-O-Rb-Si",
"density": 3.7426320380943117,
"density_atomic": 0.0636648253532263,
"volume": 1130.9227599467733,
"volume_molar": 9.459133401509943,
"formula_full": "Rb8 Lu4 Si16 O40 F4",
"formula_reduced": "Rb2LuSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -558.0594711,
"energy_per_atom": -7.7508259875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.7314711,
"band_gap": 4.927899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.637000Z",
"spacegroup": 11
},
{
"id": "mp-1211256",
"created_at": "2022-09-04T14:41:57.967692Z",
"structure_string": "Li12 Sm12 Te8 O48\n1.0\n-6.301580 6.301580 6.301580\n6.301580 -6.301580 6.301580\n6.301580 6.301580 -6.301580\nLi Sm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Sm\n0.750000 0.625000 0.875000 Sm\n0.750000 0.125000 0.375000 Sm\n0.125000 0.250000 0.375000 Sm\n0.375000 0.750000 0.125000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.375000 0.125000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.475382 0.382135 0.304172 O\n0.524618 0.617865 0.695828 O\n0.577962 0.171210 0.195828 O\n0.922038 0.117865 0.593247 O\n0.304172 0.475382 0.382135 O\n0.328790 0.922038 0.304172 O\n0.422038 0.828790 0.804172 O\n0.077962 0.882135 0.406753 O\n0.695828 0.524618 0.617865 O\n0.671210 0.077962 0.695828 O\n0.024618 0.328790 0.906753 O\n0.195828 0.577962 0.171210 O\n0.117865 0.024618 0.195828 O\n0.975382 0.671210 0.093247 O\n0.804172 0.422038 0.828790 O\n0.882135 0.975382 0.804172 O\n0.593247 0.922038 0.117865 O\n0.171210 0.475382 0.593247 O\n0.406753 0.077962 0.882135 O\n0.828790 0.524618 0.406753 O\n0.906753 0.024618 0.328790 O\n0.382135 0.577962 0.906753 O\n0.093247 0.975382 0.671210 O\n0.617865 0.422038 0.093247 O\n0.382135 0.304172 0.475382 O\n0.577962 0.906753 0.382135 O\n0.617865 0.695828 0.524618 O\n0.422038 0.093247 0.617865 O\n0.117865 0.593247 0.922038 O\n0.024618 0.195828 0.117865 O\n0.882135 0.406753 0.077962 O\n0.975382 0.804172 0.882135 O\n0.328790 0.906753 0.024618 O\n0.922038 0.304172 0.328790 O\n0.671210 0.093247 0.975382 O\n0.077962 0.695828 0.671210 O\n0.171210 0.195828 0.577962 O\n0.475382 0.593247 0.171210 O\n0.828790 0.804172 0.422038 O\n0.524618 0.406753 0.828790 O\n0.304172 0.328790 0.922038 O\n0.695828 0.671210 0.077962 O\n0.195828 0.117865 0.024618 O\n0.804172 0.882135 0.975382 O\n0.906753 0.382135 0.577962 O\n0.093247 0.617865 0.422038 O\n0.593247 0.171210 0.475382 O\n0.406753 0.828790 0.524618 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Te",
"O"
],
"chemical_system": "Li-O-Sm-Te",
"density": 6.099040492035689,
"density_atomic": 0.079924813836972,
"volume": 1000.9407111436175,
"volume_molar": 7.534757318651707,
"formula_full": "Li12 Sm12 Te8 O48",
"formula_reduced": "Li3Sm3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -561.7187283,
"energy_per_atom": -7.02148410375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.7427283,
"band_gap": 3.4655000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.646000Z",
"spacegroup": 230
},
{
"id": "mp-773078",
"created_at": "2022-09-04T14:45:14.503335Z",
"structure_string": "Li7 Ca8 Nb12 O40\n1.0\n5.589424 0.000000 0.000000\n0.004399 5.589200 0.000000\n0.148594 0.007407 26.751036\nLi Ca Nb O\n7 8 12 40\ndirect\n0.247970 0.255028 0.249221 Li\n0.252114 0.757463 0.260676 Li\n0.251485 0.742807 0.759497 Li\n0.749684 0.754470 0.249301 Li\n0.748829 0.255580 0.239858 Li\n0.746434 0.242410 0.740036 Li\n0.751367 0.744697 0.750685 Li\n0.010434 0.991157 0.417685 Ca\n0.008651 0.508332 0.915944 Ca\n0.489944 0.511640 0.421491 Ca\n0.510126 0.011481 0.078395 Ca\n0.490001 0.987152 0.919525 Ca\n0.511346 0.488289 0.580501 Ca\n0.989586 0.491049 0.082344 Ca\n0.990023 0.007297 0.583974 Ca\n0.005283 0.000712 0.153758 Nb\n0.999549 0.499479 0.500216 Nb\n0.006277 0.499763 0.655327 Nb\n0.000458 0.999492 0.999745 Nb\n0.497857 0.508193 0.153750 Nb\n0.496769 0.990191 0.655252 Nb\n0.500476 0.000413 0.500225 Nb\n0.502243 0.008698 0.346185 Nb\n0.499436 0.500437 0.999756 Nb\n0.502995 0.490359 0.844711 Nb\n0.994775 0.501133 0.346116 Nb\n0.993886 0.000353 0.844666 Nb\n0.030366 0.976113 0.224315 O\n0.015566 0.547673 0.723335 O\n0.050190 0.562354 0.427025 O\n0.050862 0.936525 0.928778 O\n0.195687 0.696052 0.016755 O\n0.194387 0.805254 0.515121 O\n0.246520 0.254313 0.359734 O\n0.251000 0.256436 0.140476 O\n0.249230 0.754303 0.340361 O\n0.253714 0.756150 0.130646 O\n0.246674 0.245972 0.861132 O\n0.251532 0.243924 0.638806 O\n0.249366 0.746123 0.841489 O\n0.253337 0.743841 0.630451 O\n0.310610 0.311152 0.499202 O\n0.310852 0.189707 0.001004 O\n0.438996 0.951746 0.427040 O\n0.438221 0.550017 0.928819 O\n0.471423 0.535111 0.224316 O\n0.486624 0.942242 0.723339 O\n0.527893 0.034227 0.275567 O\n0.551604 0.479061 0.776625 O\n0.561483 0.451538 0.072969 O\n0.562181 0.048665 0.571224 O\n0.688762 0.689349 0.499004 O\n0.689761 0.810843 0.000832 O\n0.746540 0.256212 0.369095 O\n0.750503 0.253686 0.159673 O\n0.748713 0.756413 0.359762 O\n0.753836 0.753646 0.140587 O\n0.746409 0.243961 0.869659 O\n0.750729 0.245666 0.658408 O\n0.748553 0.743959 0.861840 O\n0.753108 0.745304 0.637932 O\n0.804518 0.195874 0.483402 O\n0.805396 0.305026 0.984764 O\n0.949466 0.062420 0.072979 O\n0.948466 0.437328 0.571221 O\n0.969790 0.475878 0.275593 O\n0.946734 0.010262 0.776669 O\n",
"nsites": 67,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Li-Nb-O",
"density": 4.220455196294206,
"density_atomic": 0.08017103514705598,
"volume": 835.7132956697311,
"volume_molar": 7.511616569442714,
"formula_full": "Li7 Ca8 Nb12 O40",
"formula_reduced": "Li7Ca8Nb12O40",
"formula_anonymous": "A7B8C12D40",
"energy": -556.26970664,
"energy_per_atom": -8.302532934925372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.78970664,
"band_gap": 0.2063999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0277823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.625000Z",
"spacegroup": 1
},
{
"id": "mp-554264",
"created_at": "2022-09-04T14:40:39.614326Z",
"structure_string": "Ba12 Tb8 P16 S64\n1.0\n10.435384 0.000000 0.000000\n0.000000 12.783812 0.000000\n0.000000 0.000000 19.461901\nBa Tb P S\n12 8 16 64\ndirect\n0.289560 0.107261 0.272783 Ba\n0.116566 0.250000 0.000000 Ba\n0.210440 0.607261 0.227217 Ba\n0.616566 0.250000 0.500000 Ba\n0.710440 0.607261 0.272783 Ba\n0.210440 0.892739 0.772783 Ba\n0.789560 0.392739 0.772783 Ba\n0.789560 0.107261 0.227217 Ba\n0.883434 0.750000 0.000000 Ba\n0.710440 0.892739 0.727217 Ba\n0.289560 0.392739 0.727217 Ba\n0.383434 0.750000 0.500000 Ba\n0.371590 0.612592 0.926545 Tb\n0.628410 0.387408 0.073455 Tb\n0.128410 0.387408 0.426545 Tb\n0.128410 0.112592 0.573455 Tb\n0.871590 0.612592 0.573455 Tb\n0.628410 0.112592 0.926545 Tb\n0.371590 0.887408 0.073455 Tb\n0.871590 0.887408 0.426545 Tb\n0.996055 0.139914 0.397728 P\n0.496055 0.360086 0.897728 P\n0.996055 0.360086 0.602272 P\n0.503945 0.860086 0.897728 P\n0.437093 0.048589 0.631021 P\n0.003945 0.860086 0.602272 P\n0.003945 0.639914 0.397728 P\n0.062907 0.548589 0.868979 P\n0.937093 0.048589 0.868979 P\n0.437093 0.451411 0.368979 P\n0.503945 0.639914 0.102272 P\n0.562907 0.951411 0.368979 P\n0.062907 0.951411 0.131021 P\n0.496055 0.139914 0.102272 P\n0.937093 0.451411 0.131021 P\n0.562907 0.548589 0.631021 P\n0.564001 0.730313 0.848821 S\n0.004808 0.014822 0.332894 S\n0.385686 0.605875 0.649697 S\n0.564001 0.769687 0.151179 S\n0.708283 0.886760 0.308694 S\n0.614314 0.394125 0.350303 S\n0.888456 0.099152 0.482931 S\n0.935999 0.230313 0.651179 S\n0.179689 0.331107 0.568165 S\n0.504808 0.014822 0.167106 S\n0.880467 0.414334 0.032642 S\n0.380467 0.414334 0.467358 S\n0.208283 0.886760 0.191306 S\n0.885686 0.894125 0.149697 S\n0.569184 0.388337 0.647011 S\n0.069184 0.111663 0.147011 S\n0.930816 0.888337 0.852989 S\n0.430816 0.888337 0.647011 S\n0.614314 0.105875 0.649697 S\n0.995192 0.514822 0.332894 S\n0.619533 0.914334 0.467358 S\n0.880467 0.085666 0.967358 S\n0.679689 0.168893 0.068165 S\n0.430816 0.611663 0.352989 S\n0.291717 0.386760 0.308694 S\n0.791717 0.386760 0.191306 S\n0.888456 0.400848 0.517069 S\n0.679689 0.331107 0.931835 S\n0.179689 0.168893 0.431835 S\n0.708283 0.613240 0.691306 S\n0.495192 0.514822 0.167106 S\n0.995192 0.985178 0.667106 S\n0.111544 0.599152 0.482931 S\n0.611544 0.599152 0.017069 S\n0.064001 0.769687 0.348821 S\n0.504808 0.485178 0.832894 S\n0.119533 0.585666 0.967358 S\n0.119533 0.914334 0.032642 S\n0.111544 0.900848 0.517069 S\n0.114314 0.394125 0.149697 S\n0.435999 0.230313 0.848821 S\n0.885686 0.605875 0.850303 S\n0.208283 0.613240 0.808694 S\n0.820311 0.668893 0.431835 S\n0.935999 0.269687 0.348821 S\n0.388456 0.400848 0.982931 S\n0.004808 0.485178 0.667106 S\n0.380467 0.085666 0.532642 S\n0.495192 0.985178 0.832894 S\n0.930816 0.611663 0.147011 S\n0.320311 0.668893 0.068165 S\n0.388456 0.099152 0.017069 S\n0.619533 0.585666 0.532642 S\n0.611544 0.900848 0.982931 S\n0.291717 0.113240 0.691306 S\n0.569184 0.111663 0.352989 S\n0.435999 0.269687 0.151179 S\n0.064001 0.730313 0.651179 S\n0.114314 0.105875 0.850303 S\n0.069184 0.388337 0.852989 S\n0.385686 0.894125 0.350303 S\n0.791717 0.113240 0.808694 S\n0.320311 0.831107 0.931835 S\n0.820311 0.831107 0.568165 S\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"P",
"S"
],
"chemical_system": "Ba-P-S-Tb",
"density": 3.496627944321598,
"density_atomic": 0.03851642151841958,
"volume": 2596.2951919657785,
"volume_molar": 15.635255100529138,
"formula_full": "Ba12 Tb8 P16 S64",
"formula_reduced": "Ba3Tb2(PS4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -561.0727216500001,
"energy_per_atom": -5.610727216500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.88072165,
"band_gap": 2.3711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0217864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.695000Z",
"spacegroup": 60
},
{
"id": "mp-1227703",
"created_at": "2022-09-04T14:48:09.583228Z",
"structure_string": "Ca12 Mn6 Al2 Si8 O48\n1.0\n6.139639 -6.145838 -6.079840\n-6.139639 -6.121998 6.055722\n-6.139639 -6.145838 -6.079840\nCa Mn Al Si O\n12 6 2 8 48\ndirect\n0.132177 0.380533 0.248362 Ca\n0.628895 0.880533 0.251644 Ca\n0.869358 0.250000 0.880642 Ca\n0.130642 0.750000 0.119358 Ca\n0.867823 0.619467 0.751638 Ca\n0.371105 0.119467 0.748356 Ca\n0.368230 0.250000 0.381770 Ca\n0.631770 0.750000 0.618230 Ca\n0.748186 0.874202 0.873905 Ca\n0.748107 0.374202 0.373984 Ca\n0.251814 0.125798 0.126095 Ca\n0.251893 0.625798 0.626016 Ca\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.379190 0.630193 0.249072 Si\n0.879266 0.130193 0.248997 Si\n0.619619 0.250000 0.130381 Si\n0.380381 0.750000 0.869619 Si\n0.620810 0.369807 0.750928 Si\n0.120734 0.869807 0.751003 Si\n0.115941 0.250000 0.634059 Si\n0.884059 0.750000 0.365941 Si\n0.896995 0.801479 0.495463 O\n0.296942 0.301479 0.595516 O\n0.105499 0.906407 0.892782 O\n0.799189 0.406407 0.699092 O\n0.103005 0.198521 0.504537 O\n0.703058 0.698521 0.404484 O\n0.894501 0.093593 0.107218 O\n0.200811 0.593593 0.300908 O\n0.200196 0.607039 0.997430 O\n0.604469 0.107039 0.093157 O\n0.699649 0.001969 0.394057 O\n0.396026 0.501969 0.197680 O\n0.799804 0.392961 0.002570 O\n0.395531 0.892961 0.906843 O\n0.300351 0.998031 0.605943 O\n0.603974 0.498031 0.802320 O\n0.928035 0.611693 0.382979 O\n0.994671 0.111693 0.816342 O\n0.076528 0.686960 0.805872 O\n0.492833 0.186960 0.889567 O\n0.071965 0.388307 0.617021 O\n0.005329 0.888307 0.183658 O\n0.923472 0.313040 0.194128 O\n0.507167 0.813040 0.110433 O\n0.506319 0.694368 0.882485 O\n0.576853 0.194368 0.311952 O\n0.005021 0.117231 0.306077 O\n0.423309 0.617231 0.387790 O\n0.493681 0.305632 0.117515 O\n0.423147 0.805632 0.688048 O\n0.994979 0.882769 0.693923 O\n0.576691 0.382769 0.612210 O\n0.426308 0.547248 0.645091 O\n0.192339 0.047248 0.379060 O\n0.575662 0.120963 0.571029 O\n0.691992 0.620963 0.954699 O\n0.573692 0.452752 0.354909 O\n0.807661 0.952752 0.620940 O\n0.424338 0.879037 0.428971 O\n0.308008 0.379037 0.045301 O\n0.308491 0.928419 0.147430 O\n0.075849 0.428419 0.880072 O\n0.803908 0.853961 0.070307 O\n0.924268 0.353961 0.449947 O\n0.691509 0.071581 0.852570 O\n0.924151 0.571581 0.119928 O\n0.196092 0.146039 0.929693 O\n0.075732 0.646039 0.550053 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Si",
"density": 3.3739191974734606,
"density_atomic": 0.08314661599559235,
"volume": 914.0480233618744,
"volume_molar": 7.242797181690758,
"formula_full": "Ca12 Mn6 Al2 Si8 O48",
"formula_reduced": "Ca6Mn3Al(SiO6)4",
"formula_anonymous": "AB3C4D6E24",
"energy": -571.87162372,
"energy_per_atom": -7.524626627894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.88762372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.818372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.691000Z",
"spacegroup": 15
},
{
"id": "mp-1205180",
"created_at": "2022-09-04T14:40:04.321236Z",
"structure_string": "Tm30 C40\n1.0\n7.955582 0.000000 0.000000\n0.000000 7.955582 0.000000\n0.000000 0.000000 15.804280\nTm C\n30 40\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.187303 Tm\n0.000000 0.000000 0.687303 Tm\n0.500000 0.500000 0.812697 Tm\n0.000000 0.000000 0.312697 Tm\n0.702532 0.904485 0.500000 Tm\n0.297468 0.095515 0.500000 Tm\n0.797468 0.404485 0.000000 Tm\n0.202532 0.595515 0.000000 Tm\n0.904485 0.297468 0.500000 Tm\n0.095515 0.702532 0.500000 Tm\n0.404485 0.202532 0.000000 Tm\n0.595515 0.797468 0.000000 Tm\n0.788156 0.600403 0.353965 Tm\n0.211844 0.399597 0.353965 Tm\n0.711844 0.100403 0.853965 Tm\n0.288156 0.899597 0.853965 Tm\n0.600403 0.211844 0.353965 Tm\n0.399597 0.788156 0.353965 Tm\n0.100403 0.288156 0.853965 Tm\n0.899597 0.711844 0.853965 Tm\n0.211844 0.399597 0.646035 Tm\n0.788156 0.600403 0.646035 Tm\n0.288156 0.899597 0.146035 Tm\n0.711844 0.100403 0.146035 Tm\n0.399597 0.788156 0.646035 Tm\n0.600403 0.211844 0.646035 Tm\n0.899597 0.711844 0.146035 Tm\n0.100403 0.288156 0.146035 Tm\n0.500000 0.500000 0.958438 C\n0.000000 0.000000 0.458438 C\n0.500000 0.500000 0.041562 C\n0.000000 0.000000 0.541562 C\n0.500000 0.500000 0.343045 C\n0.000000 0.000000 0.843045 C\n0.500000 0.500000 0.656955 C\n0.000000 0.000000 0.156955 C\n0.606117 0.196576 0.500000 C\n0.393883 0.803424 0.500000 C\n0.893883 0.696576 0.000000 C\n0.106117 0.303424 0.000000 C\n0.196576 0.393883 0.500000 C\n0.803424 0.606117 0.500000 C\n0.696576 0.106117 0.000000 C\n0.303424 0.893883 0.000000 C\n0.692923 0.901936 0.328417 C\n0.307077 0.098064 0.328417 C\n0.807077 0.401936 0.828417 C\n0.192923 0.598064 0.828417 C\n0.901936 0.307077 0.328417 C\n0.098064 0.692923 0.328417 C\n0.401936 0.192923 0.828417 C\n0.598064 0.807077 0.828417 C\n0.307077 0.098064 0.671583 C\n0.692923 0.901936 0.671583 C\n0.192923 0.598064 0.171583 C\n0.807077 0.401936 0.171583 C\n0.098064 0.692923 0.671583 C\n0.901936 0.307077 0.671583 C\n0.598064 0.807077 0.171583 C\n0.401936 0.192923 0.171583 C\n0.649861 0.850139 0.250000 C\n0.350139 0.149861 0.250000 C\n0.850139 0.350139 0.750000 C\n0.149861 0.649861 0.750000 C\n0.850139 0.350139 0.250000 C\n0.149861 0.649861 0.250000 C\n0.350139 0.149861 0.750000 C\n0.649861 0.850139 0.750000 C\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Tm",
"C"
],
"chemical_system": "C-Tm",
"density": 9.210908804992057,
"density_atomic": 0.0699808819895087,
"volume": 1000.2731890474624,
"volume_molar": 8.605408489854158,
"formula_full": "Tm30 C40",
"formula_reduced": "Tm3C4",
"formula_anonymous": "A3B4",
"energy": -528.8899015,
"energy_per_atom": -7.55557002142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.8899015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0494368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.679000Z",
"spacegroup": 128
},
{
"id": "mp-1199305",
"created_at": "2022-09-04T14:46:07.492402Z",
"structure_string": "K12 Zr4 C12 O52\n1.0\n11.519297 0.000000 0.000000\n0.000000 6.893325 0.000000\n0.000000 5.553067 16.613023\nK Zr C O\n12 4 12 52\ndirect\n0.369642 0.368150 0.894678 K\n0.869642 0.631850 0.605322 K\n0.630358 0.631850 0.105322 K\n0.130358 0.368150 0.394678 K\n0.159550 0.947520 0.626450 K\n0.659550 0.052480 0.873550 K\n0.840450 0.052480 0.373550 K\n0.340450 0.947520 0.126450 K\n0.018081 0.119822 0.819016 K\n0.518081 0.880178 0.680984 K\n0.981919 0.880178 0.180984 K\n0.481919 0.119822 0.319016 K\n0.361459 0.538491 0.565187 Zr\n0.861459 0.461509 0.934813 Zr\n0.638541 0.461509 0.434813 Zr\n0.138541 0.538491 0.065187 Zr\n0.428388 0.312277 0.711877 C\n0.928388 0.687723 0.788123 C\n0.571612 0.687723 0.288123 C\n0.071612 0.312277 0.211877 C\n0.140600 0.420364 0.599179 C\n0.640600 0.579636 0.900821 C\n0.859400 0.579636 0.400821 C\n0.359400 0.420364 0.099179 C\n0.169722 0.926909 0.981157 C\n0.669722 0.073091 0.518843 C\n0.830278 0.073091 0.018843 C\n0.330278 0.926909 0.481157 C\n0.035167 0.427966 0.983407 O\n0.535167 0.572034 0.516593 O\n0.964833 0.572034 0.016593 O\n0.464833 0.427966 0.483407 O\n0.463672 0.205371 0.779932 O\n0.963672 0.794629 0.720068 O\n0.536328 0.794629 0.220068 O\n0.036328 0.205371 0.279932 O\n0.428224 0.515904 0.686294 O\n0.928224 0.484096 0.813706 O\n0.571776 0.484096 0.313706 O\n0.071776 0.515904 0.186294 O\n0.387909 0.233493 0.657148 O\n0.887909 0.766507 0.842852 O\n0.612091 0.766507 0.342852 O\n0.112091 0.233493 0.157148 O\n0.189526 0.556426 0.626246 O\n0.689526 0.443574 0.873754 O\n0.810474 0.443574 0.373754 O\n0.310474 0.556426 0.126246 O\n0.200513 0.369704 0.544424 O\n0.700513 0.630296 0.955576 O\n0.799487 0.630296 0.455576 O\n0.299487 0.369704 0.044424 O\n0.044661 0.334651 0.627617 O\n0.544661 0.665349 0.872383 O\n0.955339 0.665349 0.372383 O\n0.455339 0.334651 0.127617 O\n0.179853 0.110064 0.939192 O\n0.679853 0.889936 0.560808 O\n0.820147 0.889936 0.060808 O\n0.320147 0.110064 0.439192 O\n0.365781 0.863917 0.558032 O\n0.865781 0.136083 0.941968 O\n0.634219 0.136083 0.441968 O\n0.134219 0.863917 0.058032 O\n0.193300 0.771008 0.954793 O\n0.693300 0.228992 0.545207 O\n0.806700 0.228992 0.045207 O\n0.306700 0.771008 0.454793 O\n0.228808 0.771623 0.794282 O\n0.728808 0.228377 0.705718 O\n0.771192 0.228377 0.205718 O\n0.271192 0.771623 0.294282 O\n0.184123 0.604692 0.797599 O\n0.684123 0.395308 0.702401 O\n0.815877 0.395308 0.202401 O\n0.315877 0.604692 0.297599 O\n0.503985 0.808785 0.970990 O\n0.003985 0.191215 0.529010 O\n0.496015 0.191215 0.029010 O\n0.996015 0.808785 0.470990 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Zr",
"C",
"O"
],
"chemical_system": "C-K-O-Zr",
"density": 2.2785876308056676,
"density_atomic": 0.06064382561244391,
"volume": 1319.1779903737515,
"volume_molar": 9.930344431905821,
"formula_full": "K12 Zr4 C12 O52",
"formula_reduced": "K3ZrC3O13",
"formula_anonymous": "AB3C3D13",
"energy": -537.2708309,
"energy_per_atom": -6.715885386249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.8988309,
"band_gap": 0.1005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1775171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.036000Z",
"spacegroup": 14
},
{
"id": "mp-26113",
"created_at": "2022-09-04T14:42:10.741318Z",
"structure_string": "Li4 Ti4 P16 O48\n1.0\n8.384383 0.000000 0.000000\n0.000000 9.504874 0.000000\n0.000000 0.000000 12.874030\nLi Ti P O\n4 4 16 48\ndirect\n0.999976 0.750000 0.000000 Li\n0.000024 0.250000 0.000000 Li\n0.500024 0.250000 0.500000 Li\n0.499976 0.750000 0.500000 Li\n0.366680 0.750000 0.000000 Ti\n0.633320 0.250000 0.000000 Ti\n0.133320 0.250000 0.500000 Ti\n0.866680 0.750000 0.500000 Ti\n0.176268 0.503293 0.137515 P\n0.823732 0.003293 0.137515 P\n0.467822 0.008945 0.151131 P\n0.532178 0.508945 0.151131 P\n0.032178 0.508945 0.348869 P\n0.967822 0.008945 0.348869 P\n0.323732 0.003293 0.362485 P\n0.676268 0.503293 0.362485 P\n0.323732 0.496707 0.637515 P\n0.676268 0.996707 0.637515 P\n0.032178 0.991055 0.651131 P\n0.967822 0.491055 0.651131 P\n0.467822 0.491055 0.848869 P\n0.532178 0.991055 0.848869 P\n0.176268 0.996707 0.862485 P\n0.823732 0.496707 0.862485 P\n0.186297 0.630277 0.065572 O\n0.813703 0.130277 0.065572 O\n0.464519 0.126594 0.073131 O\n0.535481 0.626594 0.073131 O\n0.092992 0.374960 0.102261 O\n0.907008 0.874960 0.102261 O\n0.374309 0.878236 0.123659 O\n0.625691 0.378236 0.123659 O\n0.353098 0.463741 0.178775 O\n0.646902 0.963741 0.178775 O\n0.097823 0.569446 0.241757 O\n0.902177 0.069446 0.241757 O\n0.402177 0.069446 0.258243 O\n0.597823 0.569446 0.258243 O\n0.146902 0.963741 0.321225 O\n0.853098 0.463741 0.321225 O\n0.125691 0.378236 0.376341 O\n0.874309 0.878236 0.376341 O\n0.407008 0.874960 0.397739 O\n0.592992 0.374960 0.397739 O\n0.035481 0.626594 0.426869 O\n0.964519 0.126594 0.426869 O\n0.313703 0.130277 0.434428 O\n0.686297 0.630277 0.434428 O\n0.313703 0.369723 0.565572 O\n0.686297 0.869723 0.565572 O\n0.035481 0.873406 0.573131 O\n0.964519 0.373406 0.573131 O\n0.407008 0.625040 0.602261 O\n0.592992 0.125040 0.602261 O\n0.125691 0.121764 0.623659 O\n0.874309 0.621764 0.623659 O\n0.146902 0.536259 0.678775 O\n0.853098 0.036259 0.678775 O\n0.402177 0.430554 0.741757 O\n0.597823 0.930554 0.741757 O\n0.097823 0.930554 0.758243 O\n0.902177 0.430554 0.758243 O\n0.353098 0.036259 0.821225 O\n0.646902 0.536259 0.821225 O\n0.374309 0.621764 0.876341 O\n0.625691 0.121764 0.876341 O\n0.092992 0.125040 0.897739 O\n0.907008 0.625040 0.897739 O\n0.464519 0.373406 0.926869 O\n0.535481 0.873406 0.926869 O\n0.186297 0.869723 0.934428 O\n0.813703 0.369723 0.934428 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.399909256831436,
"density_atomic": 0.07017792238543966,
"volume": 1025.9636870489398,
"volume_molar": 8.581246858412923,
"formula_full": "Li4 Ti4 P16 O48",
"formula_reduced": "LiTi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -561.87781972,
"energy_per_atom": -7.803858607222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.90181972,
"band_gap": 3.71,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8884925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.519000Z",
"spacegroup": 60
},
{
"id": "mp-706235",
"created_at": "2022-09-04T14:40:23.379177Z",
"structure_string": "Na4 Ca8 V12 Zn8 O48\n1.0\n-6.298058 6.298058 6.300059\n6.298058 -6.298058 6.300059\n6.298058 6.298058 -6.300059\nNa Ca V Zn O\n4 8 12 8 48\ndirect\n0.000000 0.500000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.750000 0.750000 0.000000 Na\n0.001767 0.375000 0.126767 Ca\n0.125000 0.998233 0.373233 Ca\n0.501767 0.375000 0.626767 Ca\n0.125000 0.498233 0.873233 Ca\n0.248233 0.875000 0.873233 Ca\n0.625000 0.751767 0.626767 Ca\n0.748233 0.875000 0.373233 Ca\n0.625000 0.251767 0.126767 Ca\n0.000000 0.000000 0.000000 V\n0.999553 0.875000 0.624553 V\n0.125000 0.249553 0.624553 V\n0.250447 0.375000 0.375447 V\n0.125000 0.749553 0.124553 V\n0.250000 0.750000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.499553 0.875000 0.124553 V\n0.625000 0.000447 0.875447 V\n0.625000 0.500447 0.375447 V\n0.750447 0.375000 0.875447 V\n0.750000 0.250000 0.500000 V\n0.875000 0.125000 0.250000 Zn\n0.875000 0.625000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.625000 0.750000 Zn\n0.375000 0.625000 0.750000 Zn\n0.375000 0.125000 0.750000 Zn\n0.375000 0.625000 0.250000 Zn\n0.375000 0.125000 0.250000 Zn\n0.980927 0.742952 0.162014 O\n0.892720 0.334127 0.870810 O\n0.988678 0.139435 0.958902 O\n0.970225 0.011322 0.150757 O\n0.963317 0.834127 0.441407 O\n0.978090 0.107280 0.441407 O\n0.068913 0.330938 0.337986 O\n0.286683 0.228090 0.370810 O\n0.257048 0.419062 0.237975 O\n0.165873 0.607280 0.129190 O\n0.181087 0.019073 0.762025 O\n0.889435 0.430533 0.650757 O\n0.069467 0.610565 0.349243 O\n0.080938 0.242952 0.762025 O\n0.271910 0.213317 0.629190 O\n0.169062 0.431087 0.662014 O\n0.180533 0.029775 0.041098 O\n0.992952 0.730927 0.662014 O\n0.269073 0.931087 0.262025 O\n0.392720 0.521910 0.558593 O\n0.389435 0.738678 0.458902 O\n0.261322 0.720225 0.650757 O\n0.470225 0.319467 0.958902 O\n0.084127 0.713317 0.941407 O\n0.665873 0.536683 0.558593 O\n0.279775 0.930533 0.541098 O\n0.488678 0.529775 0.849243 O\n0.360565 0.511322 0.041098 O\n0.357280 0.728090 0.941407 O\n0.480927 0.318913 0.237975 O\n0.757048 0.519073 0.837986 O\n0.569467 0.220225 0.458902 O\n0.580938 0.818913 0.837986 O\n0.478090 0.036683 0.870810 O\n0.669062 0.007048 0.737975 O\n0.680533 0.639435 0.150757 O\n0.860565 0.819467 0.849243 O\n0.568913 0.230927 0.737975 O\n0.584127 0.642720 0.370810 O\n0.492952 0.830938 0.262025 O\n0.463317 0.021910 0.129190 O\n0.681087 0.919062 0.162014 O\n0.771910 0.142720 0.058593 O\n0.786683 0.415873 0.058593 O\n0.779775 0.238678 0.349243 O\n0.761322 0.110565 0.541098 O\n0.857280 0.915873 0.629190 O\n0.769073 0.507048 0.337986 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Ca",
"V",
"Zn",
"O"
],
"chemical_system": "Ca-Na-O-V-Zn",
"density": 3.8459664112231233,
"density_atomic": 0.08003354748085906,
"volume": 999.5808322645316,
"volume_molar": 7.524520591118699,
"formula_full": "Na4 Ca8 V12 Zn8 O48",
"formula_reduced": "NaCa2V3Zn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -582.33417455,
"energy_per_atom": -7.279177181874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.95817455,
"band_gap": 2.7921000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.582000Z",
"spacegroup": 142
}
]
}