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=-id&page=11521",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11519",
"results": [
{
"id": "mp-1041375",
"created_at": "2022-09-04T14:42:15.364744Z",
"structure_string": "Mg2 V8 O18\n1.0\n4.997819 0.000000 0.000000\n0.000000 8.295260 0.000000\n0.000000 0.000000 8.295260\nMg V O\n2 8 18\ndirect\n0.160186 0.250000 0.250000 Mg\n0.839815 0.750000 0.749999 Mg\n0.631460 0.532035 0.340281 V\n0.368541 0.840280 0.467966 V\n0.631460 0.340280 0.967966 V\n0.368541 0.032034 0.840280 V\n0.631460 0.967966 0.159719 V\n0.631460 0.159720 0.532035 V\n0.368541 0.467966 0.659719 V\n0.368541 0.659719 0.032034 V\n0.499999 0.750000 0.250000 O\n0.499999 0.250001 0.750000 O\n0.052156 0.685428 0.980310 O\n0.052156 0.519691 0.685427 O\n0.052156 0.980310 0.814573 O\n0.052156 0.814573 0.519690 O\n0.947845 0.314573 0.019690 O\n0.947845 0.480309 0.314573 O\n0.947845 0.019690 0.185427 O\n0.947845 0.185427 0.480309 O\n0.446809 0.047401 0.355704 O\n0.446809 0.144295 0.047402 O\n0.446809 0.355704 0.452599 O\n0.446809 0.452599 0.144296 O\n0.553190 0.547401 0.855704 O\n0.553190 0.855704 0.952599 O\n0.553190 0.644296 0.547401 O\n0.553190 0.952598 0.644296 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.5930071567914244,
"density_atomic": 0.08141745111697499,
"volume": 343.9066148088022,
"volume_molar": 7.396621580977525,
"formula_full": "Mg2 V8 O18",
"formula_reduced": "MgV4O9",
"formula_anonymous": "AB4C9",
"energy": -234.94586066,
"energy_per_atom": -8.390923595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.97986066,
"band_gap": 2.3925,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0015015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.144000Z",
"spacegroup": 85
},
{
"id": "mp-1041374",
"created_at": "2022-09-04T14:39:08.933389Z",
"structure_string": "Mg2 Cr8 O18\n1.0\n4.890262 0.000000 0.000000\n0.000000 8.327402 0.000000\n0.000000 0.000000 8.327402\nMg Cr O\n2 8 18\ndirect\n0.120149 0.250000 0.250000 Mg\n0.879852 0.750000 0.749999 Mg\n0.615839 0.534591 0.340913 Cr\n0.384161 0.840912 0.465410 Cr\n0.615839 0.340912 0.965410 Cr\n0.384161 0.034590 0.840912 Cr\n0.615839 0.965410 0.159087 Cr\n0.615839 0.159088 0.534591 Cr\n0.384161 0.465410 0.659087 Cr\n0.384161 0.659087 0.034590 Cr\n0.499999 0.750000 0.250000 O\n0.499999 0.250001 0.750000 O\n0.058586 0.684678 0.971220 O\n0.058586 0.528781 0.684677 O\n0.058586 0.971220 0.815323 O\n0.058586 0.815323 0.528780 O\n0.941415 0.315323 0.028780 O\n0.941415 0.471219 0.315323 O\n0.941415 0.028780 0.184677 O\n0.941415 0.184677 0.471219 O\n0.452490 0.042937 0.354841 O\n0.452490 0.145158 0.042938 O\n0.452490 0.354841 0.457063 O\n0.452490 0.457063 0.145159 O\n0.547509 0.542937 0.854841 O\n0.547509 0.854841 0.957063 O\n0.547509 0.645159 0.542937 O\n0.547509 0.957062 0.645159 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 3.6850523073779113,
"density_atomic": 0.08256706422522951,
"volume": 339.1182702538697,
"volume_molar": 7.293635563416158,
"formula_full": "Mg2 Cr8 O18",
"formula_reduced": "MgCr4O9",
"formula_anonymous": "AB4C9",
"energy": -224.27007041,
"energy_per_atom": -8.009645371785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.91207041,
"band_gap": 0.5161000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9996413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.046000Z",
"spacegroup": 85
},
{
"id": "mp-1041366",
"created_at": "2022-09-04T14:42:42.690061Z",
"structure_string": "Zn6 W12 O24\n1.0\n3.236422 -5.605647 0.000000\n3.236422 5.605647 0.000000\n0.000000 0.000000 15.322540\nZn W O\n6 12 24\ndirect\n0.000000 0.000000 0.949157 Zn\n0.666667 0.333333 0.618605 Zn\n0.333333 0.666667 0.659336 Zn\n0.333333 0.666667 0.292387 Zn\n0.666667 0.333333 0.993054 Zn\n0.666667 0.333333 0.380548 Zn\n0.996523 0.498262 0.832965 W\n0.501738 0.498262 0.832965 W\n0.661476 0.830738 0.502638 W\n0.501738 0.003477 0.832965 W\n0.169262 0.830738 0.502638 W\n0.000000 0.000000 0.334803 W\n0.000000 0.000000 0.730796 W\n0.336602 0.168301 0.166564 W\n0.169262 0.338524 0.502638 W\n0.831699 0.168301 0.166564 W\n0.831699 0.663398 0.166564 W\n0.333333 0.666667 0.060382 W\n0.355338 0.177669 0.913555 O\n0.666667 0.333333 0.757130 O\n0.822331 0.177669 0.913555 O\n0.822331 0.644662 0.913555 O\n0.014308 0.507154 0.581692 O\n0.178686 0.357373 0.750150 O\n0.333333 0.666667 0.424557 O\n0.178686 0.821314 0.750150 O\n0.333333 0.666667 0.903631 O\n0.492846 0.507154 0.581692 O\n0.492846 0.985692 0.581692 O\n0.642627 0.821314 0.750150 O\n0.688676 0.844338 0.245552 O\n0.841843 0.683687 0.419479 O\n0.841843 0.158157 0.419479 O\n0.000000 0.000000 0.089760 O\n0.000000 0.000000 0.574543 O\n0.155662 0.844338 0.245552 O\n0.155662 0.311324 0.245552 O\n0.316313 0.158157 0.419479 O\n0.513405 0.026810 0.083673 O\n0.513405 0.486595 0.083673 O\n0.666667 0.333333 0.241222 O\n0.973190 0.486595 0.083673 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.908011190239662,
"density_atomic": 0.07554359362829724,
"volume": 555.9703739625589,
"volume_molar": 7.971742500934211,
"formula_full": "Zn6 W12 O24",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -343.29529896,
"energy_per_atom": -8.173697594285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.55129896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9995348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.142000Z",
"spacegroup": 156
},
{
"id": "mp-1041365",
"created_at": "2022-09-04T14:43:39.393202Z",
"structure_string": "Mg2 Bi8 O18\n1.0\n5.738213 0.000000 0.000000\n0.000000 8.243729 0.000000\n0.000000 7.146175 8.877716\nMg Bi O\n2 8 18\ndirect\n0.287578 0.000000 0.750000 Mg\n0.712422 0.000000 0.250000 Mg\n0.774148 0.620124 0.857281 Bi\n0.315342 0.207330 0.936445 Bi\n0.684658 0.207330 0.436445 Bi\n0.225852 0.620124 0.357281 Bi\n0.774148 0.379876 0.642719 Bi\n0.684658 0.792670 0.063555 Bi\n0.225852 0.379876 0.142719 Bi\n0.315342 0.792670 0.563555 Bi\n0.469942 0.500000 0.750000 O\n0.530058 0.500000 0.250000 O\n0.043156 0.692326 0.496986 O\n0.876895 0.179099 0.292681 O\n0.876895 0.820901 0.207319 O\n0.043156 0.307674 0.003014 O\n0.956844 0.307674 0.503014 O\n0.123105 0.820901 0.707319 O\n0.123105 0.179099 0.792681 O\n0.956844 0.692326 0.996986 O\n0.636820 0.116625 0.880450 O\n0.485870 0.254243 0.576012 O\n0.485870 0.745757 0.923988 O\n0.636820 0.883375 0.619550 O\n0.363180 0.116625 0.380450 O\n0.514130 0.745757 0.423988 O\n0.514130 0.254243 0.076012 O\n0.363180 0.883375 0.119550 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.941578977953665,
"density_atomic": 0.06667398484496229,
"volume": 419.95390053719893,
"volume_molar": 9.03221964909304,
"formula_full": "Mg2 Bi8 O18",
"formula_reduced": "MgBi4O9",
"formula_anonymous": "AB4C9",
"energy": -169.57728539,
"energy_per_atom": -6.056331621071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.21128539,
"band_gap": 0.8436000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.350000Z",
"spacegroup": 13
},
{
"id": "mp-1041362",
"created_at": "2022-09-04T14:46:30.919283Z",
"structure_string": "Zn2 Ni8 O16\n1.0\n-1.936469 -4.736417 2.522941\n4.895388 -0.148590 3.478512\n-3.401157 4.587203 6.000806\nZn Ni O\n2 8 16\ndirect\n0.999999 0.000000 0.499999 Zn\n0.499999 0.500001 0.000000 Zn\n0.500000 0.500001 0.499999 Ni\n0.000000 0.999999 0.000001 Ni\n0.749988 0.250016 0.749990 Ni\n0.250012 0.749986 0.250011 Ni\n0.000000 0.500001 0.499999 Ni\n0.500000 0.999997 0.000002 Ni\n0.749988 0.749985 0.250011 Ni\n0.250012 0.250016 0.749989 Ni\n0.000002 0.540526 0.270238 O\n0.500002 0.040504 0.770283 O\n0.999998 0.459480 0.729763 O\n0.499998 0.959491 0.229717 O\n0.230535 0.276135 0.522819 O\n0.730529 0.776170 0.022829 O\n0.230535 0.723862 0.477175 O\n0.730529 0.223827 0.977169 O\n0.769465 0.723865 0.477179 O\n0.269470 0.223830 0.977173 O\n0.000001 0.954363 0.246644 O\n0.500001 0.454379 0.746674 O\n0.999999 0.045633 0.753356 O\n0.499998 0.545626 0.253326 O\n0.769465 0.276138 0.522823 O\n0.269471 0.776173 0.022834 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 5.021559195416887,
"density_atomic": 0.09181395489420592,
"volume": 283.181353313436,
"volume_molar": 6.5590691163877075,
"formula_full": "Zn2 Ni8 O16",
"formula_reduced": "Zn(NiO2)4",
"formula_anonymous": "AB4C8",
"energy": -152.75266538,
"energy_per_atom": -5.875102514615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.43266538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.954000Z",
"spacegroup": 166
},
{
"id": "mp-1041352",
"created_at": "2022-09-04T14:40:13.520251Z",
"structure_string": "Zn1 Co4 O8\n1.0\n5.272734 -2.926270 0.000000\n5.272734 2.926270 0.000000\n3.648709 0.000000 4.801219\nZn Co O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.276457 0.756951 0.756951 O\n0.243049 0.243049 0.723543 O\n0.723543 0.243049 0.243049 O\n0.243049 0.723543 0.243049 O\n0.266070 0.266070 0.266070 O\n0.733930 0.733930 0.733930 O\n0.756951 0.276457 0.756951 O\n0.756951 0.756951 0.276457 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 4.8096477306730785,
"density_atomic": 0.08774281895999386,
"volume": 148.16027287574747,
"volume_molar": 6.8634001407520095,
"formula_full": "Zn1 Co4 O8",
"formula_reduced": "Zn(CoO2)4",
"formula_anonymous": "AB4C8",
"energy": -84.32764433,
"energy_per_atom": -6.486741871538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.27964433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9812507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.819000Z",
"spacegroup": 166
},
{
"id": "mp-1041349",
"created_at": "2022-09-04T14:47:01.989185Z",
"structure_string": "Ba4 Bi4 F28\n1.0\n10.203500 0.000000 0.000000\n0.000000 5.795847 0.000000\n0.000000 0.379231 10.524441\nBa Bi F\n4 4 28\ndirect\n0.330816 0.308295 0.507927 Ba\n0.830816 0.691705 0.992073 Ba\n0.669184 0.691705 0.492073 Ba\n0.169184 0.308295 0.007927 Ba\n0.609221 0.184845 0.186457 Bi\n0.390779 0.815155 0.813543 Bi\n0.890779 0.184845 0.686457 Bi\n0.109221 0.815155 0.313543 Bi\n0.449035 0.119394 0.887627 F\n0.058839 0.347637 0.630508 F\n0.697473 0.483093 0.242700 F\n0.302527 0.516907 0.757300 F\n0.459106 0.897902 0.632728 F\n0.797474 0.255414 0.515604 F\n0.768784 0.989754 0.245546 F\n0.959106 0.102098 0.867272 F\n0.441161 0.347637 0.130508 F\n0.197473 0.516907 0.257300 F\n0.050965 0.119394 0.387627 F\n0.550965 0.880606 0.112373 F\n0.268784 0.010246 0.254454 F\n0.964427 0.409508 0.119202 F\n0.540894 0.102098 0.367272 F\n0.040894 0.897902 0.132728 F\n0.231216 0.010246 0.754454 F\n0.949035 0.880606 0.612373 F\n0.464427 0.590492 0.380798 F\n0.941161 0.652363 0.369492 F\n0.035573 0.590492 0.880798 F\n0.731216 0.989754 0.745546 F\n0.535573 0.409508 0.619202 F\n0.297474 0.744586 0.984396 F\n0.202526 0.744586 0.484396 F\n0.702526 0.255414 0.015604 F\n0.558839 0.652363 0.869492 F\n0.802527 0.483093 0.742700 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"F"
],
"chemical_system": "Ba-Bi-F",
"density": 5.115027534755005,
"density_atomic": 0.05784121163270384,
"volume": 622.3936010988632,
"volume_molar": 10.411505205390682,
"formula_full": "Ba4 Bi4 F28",
"formula_reduced": "BaBiF7",
"formula_anonymous": "ABC7",
"energy": -178.84612682,
"energy_per_atom": -4.967947967222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.91012682,
"band_gap": 0.366,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.331000Z",
"spacegroup": 14
},
{
"id": "mp-1041345",
"created_at": "2022-09-04T14:42:00.819479Z",
"structure_string": "Ba4 Ca4 Bi4 F28\n1.0\n10.810717 0.000000 0.000000\n0.000000 5.997571 0.000000\n0.000000 0.463248 9.990544\nBa Ca Bi F\n4 4 4 28\ndirect\n0.311637 0.752442 0.498803 Ba\n0.811637 0.247558 0.001197 Ba\n0.688363 0.247558 0.501197 Ba\n0.188363 0.752442 0.998803 Ba\n0.404646 0.284539 0.795183 Ca\n0.904646 0.715461 0.704817 Ca\n0.095354 0.284539 0.295183 Ca\n0.595354 0.715461 0.204817 Ca\n0.592421 0.782378 0.806547 Bi\n0.407579 0.217622 0.193453 Bi\n0.907579 0.782378 0.306547 Bi\n0.092421 0.217622 0.693453 Bi\n0.430490 0.879814 0.102796 F\n0.079166 0.615881 0.400864 F\n0.738646 0.501183 0.778242 F\n0.261354 0.498817 0.221758 F\n0.505712 0.977159 0.356481 F\n0.788775 0.761828 0.499877 F\n0.761294 0.995360 0.730873 F\n0.005712 0.022841 0.143519 F\n0.420834 0.615881 0.900864 F\n0.238646 0.498817 0.721758 F\n0.069510 0.879814 0.602796 F\n0.569510 0.120186 0.897204 F\n0.261294 0.004640 0.769127 F\n0.007559 0.476558 0.856865 F\n0.494288 0.022841 0.643519 F\n0.994288 0.977159 0.856481 F\n0.238706 0.004640 0.269127 F\n0.930490 0.120186 0.397204 F\n0.507559 0.523442 0.643135 F\n0.920834 0.384119 0.599136 F\n0.992441 0.523442 0.143135 F\n0.738706 0.995360 0.230873 F\n0.492441 0.476558 0.356865 F\n0.288775 0.238172 0.000123 F\n0.211225 0.238172 0.500123 F\n0.711225 0.761828 0.999877 F\n0.579166 0.384119 0.099136 F\n0.761354 0.501183 0.278242 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Bi",
"F"
],
"chemical_system": "Ba-Bi-Ca-F",
"density": 5.325623327893061,
"density_atomic": 0.06175056817066038,
"volume": 647.7673191516519,
"volume_molar": 9.752364939147729,
"formula_full": "Ba4 Ca4 Bi4 F28",
"formula_reduced": "BaCaBiF7",
"formula_anonymous": "ABCD7",
"energy": -228.35057298000004,
"energy_per_atom": -5.708764324500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.41457298,
"band_gap": 4.8837,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
"id": "mp-1041344",
"created_at": "2022-09-04T14:45:09.472235Z",
"structure_string": "Ba4 Ca4 Ti4 F28\n1.0\n10.403835 0.000000 0.000000\n0.000000 5.914872 0.000000\n0.000000 0.482690 10.080411\nBa Ca Ti F\n4 4 4 28\ndirect\n0.325284 0.728837 0.503018 Ba\n0.825284 0.271163 0.996982 Ba\n0.674716 0.271163 0.496982 Ba\n0.174716 0.728837 0.003018 Ba\n0.405775 0.300218 0.818004 Ca\n0.905775 0.699782 0.681996 Ca\n0.094225 0.300218 0.318004 Ca\n0.594225 0.699782 0.181996 Ca\n0.617295 0.809958 0.808392 Ti\n0.382705 0.190042 0.191608 Ti\n0.882705 0.809958 0.308392 Ti\n0.117295 0.190042 0.691608 Ti\n0.424389 0.895427 0.109049 F\n0.046520 0.654806 0.371290 F\n0.705429 0.523744 0.743781 F\n0.294571 0.476256 0.256219 F\n0.459751 0.095528 0.358545 F\n0.800060 0.726044 0.479517 F\n0.776367 0.988226 0.746053 F\n0.959751 0.904472 0.141455 F\n0.453480 0.654806 0.871290 F\n0.205429 0.476256 0.756219 F\n0.075611 0.895427 0.609049 F\n0.575611 0.104573 0.890951 F\n0.276367 0.011774 0.753947 F\n0.960983 0.604271 0.884839 F\n0.540249 0.904472 0.641455 F\n0.040249 0.095528 0.858545 F\n0.223633 0.011774 0.253947 F\n0.924389 0.104573 0.390951 F\n0.460983 0.395729 0.615161 F\n0.953480 0.345194 0.628710 F\n0.039017 0.395729 0.115161 F\n0.723633 0.988226 0.246053 F\n0.539017 0.604271 0.384839 F\n0.300060 0.273956 0.020483 F\n0.199940 0.273956 0.520483 F\n0.699940 0.726044 0.979517 F\n0.546520 0.345194 0.128710 F\n0.794571 0.523744 0.243781 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ti",
"F"
],
"chemical_system": "Ba-Ca-F-Ti",
"density": 3.836112729787536,
"density_atomic": 0.06448266010007297,
"volume": 620.3218033797389,
"volume_molar": 9.339163041124577,
"formula_full": "Ba4 Ca4 Ti4 F28",
"formula_reduced": "BaCaTiF7",
"formula_anonymous": "ABCD7",
"energy": -258.42637074,
"energy_per_atom": -6.4606592685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.49037074,
"band_gap": 0.2527999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.080000Z",
"spacegroup": 14
},
{
"id": "mp-1041343",
"created_at": "2022-09-04T14:41:19.113609Z",
"structure_string": "Ba4 Ca4 Sb4 F28\n1.0\n10.707261 0.000000 0.000000\n0.000000 6.050964 0.000000\n0.000000 0.631964 10.119790\nBa Ca Sb F\n4 4 4 28\ndirect\n0.324635 0.731746 0.496806 Ba\n0.824635 0.268254 0.003194 Ba\n0.675365 0.268254 0.503194 Ba\n0.175365 0.731746 0.996806 Ba\n0.405598 0.313348 0.821258 Ca\n0.905598 0.686652 0.678742 Ca\n0.094402 0.313348 0.321258 Ca\n0.594402 0.686652 0.178742 Ca\n0.600996 0.785848 0.801855 Sb\n0.399004 0.214152 0.198145 Sb\n0.899004 0.785848 0.301855 Sb\n0.100996 0.214152 0.698145 Sb\n0.431172 0.915825 0.118863 F\n0.077726 0.644904 0.419313 F\n0.740439 0.480476 0.761088 F\n0.259561 0.519524 0.238912 F\n0.485797 0.026359 0.362355 F\n0.788158 0.753522 0.485705 F\n0.763006 0.956582 0.733195 F\n0.985797 0.973641 0.137645 F\n0.422274 0.644904 0.919313 F\n0.240439 0.519524 0.738912 F\n0.068828 0.915825 0.618863 F\n0.568828 0.084175 0.881137 F\n0.263006 0.043418 0.766805 F\n0.992841 0.522395 0.859851 F\n0.514203 0.973641 0.637645 F\n0.014203 0.026359 0.862355 F\n0.236994 0.043418 0.266805 F\n0.931172 0.084175 0.381137 F\n0.492841 0.477605 0.640149 F\n0.922274 0.355096 0.580687 F\n0.007159 0.477605 0.140149 F\n0.736994 0.956582 0.233195 F\n0.507159 0.522395 0.359851 F\n0.288158 0.246478 0.014295 F\n0.211842 0.246478 0.514295 F\n0.711842 0.753522 0.985705 F\n0.577726 0.355096 0.080687 F\n0.759561 0.480476 0.261088 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Sb",
"F"
],
"chemical_system": "Ba-Ca-F-Sb",
"density": 4.377972092615164,
"density_atomic": 0.06100782366744461,
"volume": 655.6536128553141,
"volume_molar": 9.871095866043117,
"formula_full": "Ba4 Ca4 Sb4 F28",
"formula_reduced": "BaCaSbF7",
"formula_anonymous": "ABCD7",
"energy": -227.29679502000005,
"energy_per_atom": -5.682419875500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.36079502,
"band_gap": 4.388999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.675000Z",
"spacegroup": 14
},
{
"id": "mp-1041342",
"created_at": "2022-09-04T14:39:37.157536Z",
"structure_string": "Ba4 Ta4 F28\n1.0\n10.186926 0.000000 0.000000\n0.000000 5.761893 0.000000\n0.000000 0.420058 10.414464\nBa Ta F\n4 4 28\ndirect\n0.331051 0.309903 0.509420 Ba\n0.831051 0.690097 0.990580 Ba\n0.668949 0.690097 0.490580 Ba\n0.168949 0.309903 0.009420 Ba\n0.610598 0.184544 0.185490 Ta\n0.389402 0.815456 0.814510 Ta\n0.889402 0.184544 0.685490 Ta\n0.110598 0.815456 0.314510 Ta\n0.448684 0.101461 0.880416 F\n0.050102 0.331486 0.634751 F\n0.691027 0.468919 0.240598 F\n0.308973 0.531081 0.759402 F\n0.454548 0.880458 0.641398 F\n0.804199 0.255692 0.522761 F\n0.761711 0.000778 0.240616 F\n0.954548 0.119542 0.858602 F\n0.449898 0.331486 0.134751 F\n0.191027 0.531081 0.259402 F\n0.051316 0.101461 0.380416 F\n0.551316 0.898539 0.119584 F\n0.261711 0.999222 0.259384 F\n0.958053 0.387965 0.113136 F\n0.545452 0.119542 0.358602 F\n0.045452 0.880458 0.141398 F\n0.238289 0.999222 0.759384 F\n0.948684 0.898539 0.619584 F\n0.458053 0.612035 0.386864 F\n0.949898 0.668514 0.365249 F\n0.041947 0.612035 0.886864 F\n0.738289 0.000778 0.740616 F\n0.541947 0.387965 0.613136 F\n0.304199 0.744308 0.977239 F\n0.195801 0.744308 0.477239 F\n0.695801 0.255692 0.022761 F\n0.550102 0.668514 0.865249 F\n0.808973 0.468919 0.740598 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"F"
],
"chemical_system": "Ba-F-Ta",
"density": 4.9033650542434275,
"density_atomic": 0.058892126636221814,
"volume": 611.2871457737115,
"volume_molar": 10.225714546188694,
"formula_full": "Ba4 Ta4 F28",
"formula_reduced": "BaTaF7",
"formula_anonymous": "ABC7",
"energy": -244.72791498,
"energy_per_atom": -6.797997638333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.79191498,
"band_gap": 3.9804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.553000Z",
"spacegroup": 14
},
{
"id": "mp-1041341",
"created_at": "2022-09-04T14:47:22.705040Z",
"structure_string": "Ba4 Sb4 F28\n1.0\n10.044912 0.000000 0.000000\n0.000000 5.730388 0.000000\n0.000000 0.468008 10.492716\nBa Sb F\n4 4 28\ndirect\n0.329106 0.306528 0.507172 Ba\n0.829106 0.693472 0.992828 Ba\n0.670894 0.693472 0.492828 Ba\n0.170894 0.306528 0.007172 Ba\n0.612920 0.184168 0.186687 Sb\n0.387080 0.815832 0.813313 Sb\n0.887080 0.184168 0.686687 Sb\n0.112920 0.815832 0.313313 Sb\n0.451293 0.102003 0.876283 F\n0.047349 0.342061 0.636852 F\n0.692018 0.468290 0.241626 F\n0.307982 0.531710 0.758374 F\n0.454230 0.883008 0.642729 F\n0.806179 0.253389 0.522525 F\n0.767080 0.004871 0.240467 F\n0.954230 0.116992 0.857271 F\n0.452651 0.342061 0.136852 F\n0.192018 0.531710 0.258374 F\n0.048707 0.102003 0.376283 F\n0.548707 0.897997 0.123717 F\n0.267080 0.995129 0.259533 F\n0.956893 0.384442 0.110759 F\n0.545770 0.116992 0.357271 F\n0.045770 0.883008 0.142729 F\n0.232920 0.995129 0.759533 F\n0.951293 0.897997 0.623717 F\n0.456893 0.615558 0.389241 F\n0.952651 0.657939 0.363148 F\n0.043107 0.615558 0.889241 F\n0.732920 0.004871 0.740467 F\n0.543107 0.384442 0.610759 F\n0.306179 0.746611 0.977475 F\n0.193821 0.746611 0.477475 F\n0.693821 0.253389 0.022525 F\n0.547349 0.657939 0.863148 F\n0.807982 0.468290 0.741626 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"F"
],
"chemical_system": "Ba-F-Sb",
"density": 4.311824417374593,
"density_atomic": 0.05960523676638573,
"volume": 603.9737773561221,
"volume_molar": 10.103375284965189,
"formula_full": "Ba4 Sb4 F28",
"formula_reduced": "BaSbF7",
"formula_anonymous": "ABC7",
"energy": -191.6412579,
"energy_per_atom": -5.323368275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.7052579,
"band_gap": 2.6294,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.337000Z",
"spacegroup": 14
}
]
}