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=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12184",
"results": [
{
"id": "mp-703595",
"created_at": "2022-09-04T14:42:10.368074Z",
"structure_string": "Cd13 I28\n1.0\n2.169386 -3.757486 0.000000\n2.169386 3.757486 0.000000\n0.000000 0.000000 102.429685\nCd I\n13 28\ndirect\n0.333333 0.666667 0.017882 Cd\n0.000000 0.000000 0.089687 Cd\n0.000000 0.000000 0.231692 Cd\n0.333333 0.666667 0.303586 Cd\n0.000000 0.000000 0.375001 Cd\n0.333333 0.666667 0.446372 Cd\n0.000000 0.000000 0.517836 Cd\n0.333333 0.666667 0.589305 Cd\n0.000000 0.000000 0.660737 Cd\n0.333333 0.666667 0.732133 Cd\n0.000000 0.000000 0.803579 Cd\n0.333333 0.666667 0.874983 Cd\n0.333333 0.666667 0.946375 Cd\n0.000000 0.000000 0.001007 I\n0.666667 0.333333 0.034701 I\n0.333333 0.666667 0.072780 I\n0.666667 0.333333 0.106510 I\n0.000000 0.000000 0.149099 I\n0.666667 0.333333 0.172495 I\n0.333333 0.666667 0.214840 I\n0.666667 0.333333 0.248577 I\n0.000000 0.000000 0.286742 I\n0.666667 0.333333 0.320406 I\n0.333333 0.666667 0.358154 I\n0.666667 0.333333 0.391840 I\n0.000000 0.000000 0.429608 I\n0.666667 0.333333 0.463272 I\n0.333333 0.666667 0.501021 I\n0.666667 0.333333 0.534702 I\n0.000000 0.000000 0.572439 I\n0.666667 0.333333 0.606106 I\n0.333333 0.666667 0.643851 I\n0.666667 0.333333 0.677540 I\n0.000000 0.000000 0.715310 I\n0.666667 0.333333 0.748992 I\n0.333333 0.666667 0.786734 I\n0.666667 0.333333 0.820417 I\n0.000000 0.000000 0.858222 I\n0.666667 0.333333 0.891886 I\n0.000000 0.000000 0.929607 I\n0.666667 0.333333 0.963265 I\n",
"nsites": 41,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 4.986562420042069,
"density_atomic": 0.024552392581611748,
"volume": 1669.8983556782368,
"volume_molar": 24.527714518992408,
"formula_full": "Cd13 I28",
"formula_reduced": "Cd13I28",
"formula_anonymous": "A13B28",
"energy": -86.80408708999998,
"energy_per_atom": -2.117172855853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.19208709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1511888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.204000Z",
"spacegroup": 156
},
{
"id": "mp-1205916",
"created_at": "2022-09-04T14:42:10.409683Z",
"structure_string": "La2 Cd1 P2 O1\n1.0\n3.530454 0.000000 0.000000\n0.000000 3.530454 0.000000\n0.000000 0.000000 14.824638\nLa Cd P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.642494 La\n0.500000 0.500000 0.357506 La\n0.500000 0.500000 0.000000 Cd\n0.500000 0.500000 0.162607 P\n0.500000 0.500000 0.837393 P\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-La-O-P",
"density": 4.2073284103535045,
"density_atomic": 0.03247177572165732,
"volume": 184.7758512324982,
"volume_molar": 18.545769752848727,
"formula_full": "La2 Cd1 P2 O1",
"formula_reduced": "La2CdP2O",
"formula_anonymous": "ABC2D2",
"energy": -28.69443779,
"energy_per_atom": -4.782406298333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.00743779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8622857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.909000Z",
"spacegroup": 123
},
{
"id": "mp-557135",
"created_at": "2022-09-04T14:42:10.469474Z",
"structure_string": "V4 Ag4 Se4 O20\n1.0\n4.345654 0.000000 0.000000\n0.000000 5.289271 0.000000\n0.000000 0.000000 20.281616\nV Ag Se O\n4 4 4 20\ndirect\n0.583928 0.750000 0.691576 V\n0.416072 0.250000 0.308424 V\n0.416072 0.750000 0.191576 V\n0.583928 0.250000 0.808424 V\n0.656192 0.250000 0.485316 Ag\n0.343808 0.250000 0.985316 Ag\n0.343808 0.750000 0.514684 Ag\n0.656192 0.750000 0.014684 Ag\n0.228424 0.250000 0.621563 Se\n0.771576 0.250000 0.121563 Se\n0.228424 0.750000 0.878437 Se\n0.771576 0.750000 0.378437 Se\n0.511967 0.993893 0.118286 O\n0.488033 0.006107 0.881714 O\n0.860945 0.750000 0.460602 O\n0.040955 0.250000 0.313689 O\n0.139055 0.250000 0.539398 O\n0.506317 0.500000 0.250000 O\n0.493683 0.000000 0.750000 O\n0.488033 0.506107 0.618286 O\n0.488033 0.493893 0.881714 O\n0.040955 0.750000 0.186311 O\n0.511967 0.506107 0.118286 O\n0.493683 0.500000 0.750000 O\n0.511967 0.006107 0.381714 O\n0.139055 0.750000 0.960602 O\n0.506317 0.000000 0.250000 O\n0.959045 0.750000 0.686311 O\n0.511967 0.493893 0.381714 O\n0.860945 0.250000 0.039398 O\n0.488033 0.993893 0.618286 O\n0.959045 0.250000 0.813689 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"V",
"Ag",
"Se",
"O"
],
"chemical_system": "Ag-O-Se-V",
"density": 4.527557274406103,
"density_atomic": 0.06864303204799722,
"volume": 466.17987354673755,
"volume_molar": 8.773127556179544,
"formula_full": "V4 Ag4 Se4 O20",
"formula_reduced": "VAgSeO5",
"formula_anonymous": "ABCD5",
"energy": -210.12877549,
"energy_per_atom": -6.5665242340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.58877549,
"band_gap": 0.9513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.282000Z",
"spacegroup": 57
},
{
"id": "mp-15202",
"created_at": "2022-09-04T14:42:10.475813Z",
"structure_string": "Li12 Ca24 Mo8 N32 O6\n1.0\n10.720409 0.000000 -3.790237\n-5.360205 9.284147 -3.790237\n0.000000 0.000000 11.370711\nLi Ca Mo N O\n12 24 8 32 6\ndirect\n0.250000 0.275180 0.025181 Li\n0.250000 0.974820 0.724819 Li\n0.775181 0.750000 0.525181 Li\n0.525181 0.775180 0.750000 Li\n0.724819 0.250000 0.974820 Li\n0.974820 0.724819 0.250000 Li\n0.750000 0.224819 0.474819 Li\n0.224820 0.474820 0.750000 Li\n0.275181 0.025181 0.250000 Li\n0.025181 0.250000 0.275181 Li\n0.474819 0.750000 0.224820 Li\n0.750001 0.525181 0.775181 Li\n0.595011 0.538450 0.208227 Ca\n0.961551 0.556562 0.669777 Ca\n0.291773 0.830223 0.386785 Ca\n0.904988 0.113215 0.943438 Ca\n0.113216 0.943438 0.904988 Ca\n0.943437 0.904988 0.113215 Ca\n0.095012 0.708227 0.038450 Ca\n0.169778 0.056563 0.461551 Ca\n0.330222 0.791773 0.886785 Ca\n0.443438 0.613215 0.404988 Ca\n0.613215 0.404988 0.443438 Ca\n0.038450 0.095012 0.708227 Ca\n0.056562 0.461551 0.169777 Ca\n0.886785 0.330223 0.791773 Ca\n0.708228 0.038450 0.095012 Ca\n0.461550 0.169778 0.056563 Ca\n0.791773 0.886784 0.330223 Ca\n0.669778 0.961551 0.556562 Ca\n0.830223 0.386785 0.291773 Ca\n0.386785 0.291773 0.830223 Ca\n0.538449 0.208227 0.595012 Ca\n0.208227 0.595011 0.538449 Ca\n0.556562 0.669778 0.961551 Ca\n0.404988 0.443438 0.613216 Ca\n0.275802 0.275802 0.275802 Mo\n0.724198 0.500000 0.000000 Mo\n0.500000 0.000000 0.724199 Mo\n0.000000 0.724198 0.500000 Mo\n0.500000 0.000000 0.224199 Mo\n0.000000 0.224199 0.500000 Mo\n0.224198 0.500000 0.000000 Mo\n0.775802 0.775802 0.775802 Mo\n0.110734 0.110734 0.110734 N\n0.889266 0.500000 0.000000 N\n0.500000 0.000000 0.889267 N\n0.000001 0.889267 0.500000 N\n0.500000 0.000000 0.389267 N\n0.000000 0.389267 0.500000 N\n0.389266 0.500000 0.000000 N\n0.610733 0.610734 0.610734 N\n0.418333 0.367120 0.234770 N\n0.132881 0.551213 0.867650 N\n0.265230 0.632349 0.183562 N\n0.081667 0.316437 0.948787 N\n0.316437 0.948786 0.081667 N\n0.948787 0.081668 0.316437 N\n0.918332 0.734770 0.867119 N\n0.367651 0.051213 0.632881 N\n0.132350 0.765230 0.683563 N\n0.448786 0.816437 0.581667 N\n0.816437 0.581667 0.448787 N\n0.867120 0.918333 0.734770 N\n0.051213 0.632881 0.367650 N\n0.683563 0.132349 0.765230 N\n0.734770 0.867120 0.918333 N\n0.632880 0.367650 0.051213 N\n0.765230 0.683563 0.132350 N\n0.867651 0.132881 0.551214 N\n0.632350 0.183563 0.265230 N\n0.183563 0.265231 0.632349 N\n0.367119 0.234769 0.418333 N\n0.234770 0.418332 0.367119 N\n0.551213 0.867650 0.132880 N\n0.581667 0.448786 0.816437 N\n0.125000 0.875000 0.250000 O\n0.625000 0.750000 0.375000 O\n0.875000 0.250000 0.125000 O\n0.250000 0.125000 0.874999 O\n0.750000 0.375000 0.625000 O\n0.375000 0.624999 0.750000 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Mo",
"N",
"O"
],
"chemical_system": "Ca-Li-Mo-N-O",
"density": 3.4581857050178564,
"density_atomic": 0.07245575194772422,
"volume": 1131.7251949736415,
"volume_molar": 8.311473689963066,
"formula_full": "Li12 Ca24 Mo8 N32 O6",
"formula_reduced": "Li6Ca12Mo4N16O3",
"formula_anonymous": "A3B4C6D12E16",
"energy": -556.18713056,
"energy_per_atom": -6.782769884878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.89713056,
"band_gap": 2.3083000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.043000Z",
"spacegroup": 220
},
{
"id": "mp-1041597",
"created_at": "2022-09-04T14:42:10.478125Z",
"structure_string": "Bi4 O8\n1.0\n-3.559084 3.652281 3.671715\n3.559084 -3.652281 3.671715\n3.559084 3.652281 -3.671715\nBi O\n4 8\ndirect\n0.506507 0.250000 0.256507 Bi\n0.493493 0.750000 0.743493 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.306817 0.007157 0.813974 O\n0.181559 0.440185 0.741375 O\n0.306817 0.492843 0.299660 O\n0.801190 0.059815 0.741375 O\n0.198810 0.940185 0.258625 O\n0.818441 0.559815 0.258625 O\n0.693183 0.507157 0.700340 O\n0.693183 0.992843 0.186026 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.38411583444907,
"density_atomic": 0.0628564528232879,
"volume": 190.91118669607903,
"volume_molar": 9.58078365785356,
"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -72.4123532,
"energy_per_atom": -6.034362766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.9163532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.876000Z",
"spacegroup": 74
},
{
"id": "mp-818536",
"created_at": "2022-09-04T14:42:10.479974Z",
"structure_string": "Ce2 Cr4 O20\n1.0\n10.921874 0.000000 0.000000\n0.000000 5.937511 0.000000\n0.000000 0.071284 6.681121\nCe Cr O\n2 4 20\ndirect\n0.750000 0.757092 0.977765 Ce\n0.250000 0.242908 0.022235 Ce\n0.551248 0.257752 0.737099 Cr\n0.051248 0.742248 0.262901 Cr\n0.448752 0.742248 0.262901 Cr\n0.948752 0.257752 0.737099 Cr\n0.380369 0.966884 0.149667 O\n0.880369 0.033116 0.850333 O\n0.619631 0.033116 0.850333 O\n0.119631 0.966884 0.149667 O\n0.899926 0.738215 0.211745 O\n0.399926 0.261785 0.788255 O\n0.100074 0.261785 0.788255 O\n0.600074 0.738215 0.211745 O\n0.428217 0.761584 0.498290 O\n0.928217 0.238416 0.501710 O\n0.571783 0.238416 0.501710 O\n0.071783 0.761584 0.498290 O\n0.383746 0.503592 0.176400 O\n0.883746 0.496408 0.823600 O\n0.616254 0.496408 0.823600 O\n0.116254 0.503592 0.176400 O\n0.750000 0.691823 0.632982 O\n0.250000 0.308177 0.367018 O\n0.250000 0.870866 0.884907 O\n0.750000 0.129134 0.115093 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ce",
"Cr",
"O"
],
"chemical_system": "Ce-Cr-O",
"density": 3.09755753265454,
"density_atomic": 0.060009833463855015,
"volume": 433.262325509706,
"volume_molar": 10.035256577786107,
"formula_full": "Ce2 Cr4 O20",
"formula_reduced": "CeCr2O10",
"formula_anonymous": "AB2C10",
"energy": -190.84245198,
"energy_per_atom": -7.340094306923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.10645198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9987986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.211000Z",
"spacegroup": 11
},
{
"id": "mp-1208582",
"created_at": "2022-09-04T14:42:09.526176Z",
"structure_string": "Tb6 Ni22 Ge8\n1.0\n-4.168646 -7.220306 0.000000\n-4.168646 7.220306 0.000000\n0.000000 0.000000 -8.596351\nTb Ni Ge\n6 22 8\ndirect\n0.804626 0.195374 0.750000 Tb\n0.195374 0.804626 0.250000 Tb\n0.390748 0.195374 0.750000 Tb\n0.609252 0.804626 0.250000 Tb\n0.804626 0.609252 0.750000 Tb\n0.195374 0.390748 0.250000 Tb\n0.841671 0.158329 0.403871 Ni\n0.158329 0.841671 0.596129 Ni\n0.316658 0.158329 0.403871 Ni\n0.158329 0.841671 0.903871 Ni\n0.683342 0.841671 0.596129 Ni\n0.841671 0.158329 0.096129 Ni\n0.841671 0.683342 0.403871 Ni\n0.683342 0.841671 0.903871 Ni\n0.158329 0.316658 0.596129 Ni\n0.316658 0.158329 0.096129 Ni\n0.158329 0.316658 0.903871 Ni\n0.841671 0.683342 0.096129 Ni\n0.433931 0.566069 0.750000 Ni\n0.566069 0.433931 0.250000 Ni\n0.132139 0.566069 0.750000 Ni\n0.867861 0.433931 0.250000 Ni\n0.433931 0.867861 0.750000 Ni\n0.566069 0.132139 0.250000 Ni\n0.666667 0.333333 0.006379 Ni\n0.333333 0.666667 0.993621 Ni\n0.333333 0.666667 0.506379 Ni\n0.666667 0.333333 0.493621 Ni\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.750000 Ge\n0.000000 0.000000 0.250000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Tb",
"density": 9.068078377856928,
"density_atomic": 0.06956771597982214,
"volume": 517.4814135114292,
"volume_molar": 8.6565164245822,
"formula_full": "Tb6 Ni22 Ge8",
"formula_reduced": "Tb3Ni11Ge4",
"formula_anonymous": "A3B4C11",
"energy": -207.61672707,
"energy_per_atom": -5.7671313075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.61672707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.485471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.739000Z",
"spacegroup": 194
},
{
"id": "mp-1048096",
"created_at": "2022-09-04T14:42:10.374189Z",
"structure_string": "Ba2 Al1 Sn3 O7\n1.0\n4.161455 0.000000 0.000000\n0.000000 4.359706 0.000000\n0.000000 0.000000 11.580025\nBa Al Sn O\n2 1 3 7\ndirect\n0.500000 0.000000 0.810779 Ba\n0.500000 0.000000 0.189221 Ba\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.621650 Sn\n0.000000 0.500000 0.378350 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.624554 O\n0.500000 0.500000 0.375446 O\n0.000000 0.000000 0.619355 O\n0.000000 0.000000 0.380645 O\n0.000000 0.500000 0.800967 O\n0.000000 0.500000 0.199033 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Sn",
"O"
],
"chemical_system": "Al-Ba-O-Sn",
"density": 6.084057210768908,
"density_atomic": 0.06187731341869516,
"volume": 210.09315501523173,
"volume_molar": 9.73238886318635,
"formula_full": "Ba2 Al1 Sn3 O7",
"formula_reduced": "Ba2AlSn3O7",
"formula_anonymous": "AB2C3D7",
"energy": -79.48748913,
"energy_per_atom": -6.114422240769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.67848913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.972000Z",
"spacegroup": 47
},
{
"id": "mp-1199850",
"created_at": "2022-09-04T14:42:10.409621Z",
"structure_string": "Bi2 H36 C6 S6 O36 F18\n1.0\n7.036836 -12.188157 0.000000\n7.036836 12.188157 0.000000\n0.000000 0.000000 7.311791\nBi H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.362454 0.869174 0.541224 H\n0.130826 0.493280 0.541224 H\n0.506720 0.637546 0.541224 H\n0.637546 0.130826 0.041224 H\n0.869174 0.506720 0.041224 H\n0.493280 0.362454 0.041224 H\n0.637546 0.130826 0.458776 H\n0.869174 0.506720 0.458776 H\n0.493280 0.362454 0.458776 H\n0.362454 0.869174 0.958776 H\n0.130826 0.493280 0.958776 H\n0.506720 0.637546 0.958776 H\n0.275946 0.767775 0.425833 H\n0.232225 0.508171 0.425833 H\n0.491829 0.724054 0.425833 H\n0.724054 0.232225 0.925833 H\n0.767775 0.491829 0.925833 H\n0.508171 0.275946 0.925833 H\n0.724054 0.232225 0.574167 H\n0.767775 0.491829 0.574167 H\n0.508171 0.275946 0.574167 H\n0.275946 0.767775 0.074167 H\n0.232225 0.508171 0.074167 H\n0.491829 0.724054 0.074167 H\n0.097918 0.644981 0.640995 H\n0.355019 0.452937 0.640995 H\n0.547063 0.902082 0.640995 H\n0.902082 0.355019 0.140995 H\n0.644981 0.547063 0.140995 H\n0.452937 0.097918 0.140995 H\n0.902082 0.355019 0.359005 H\n0.644981 0.547063 0.359005 H\n0.452937 0.097918 0.359005 H\n0.097918 0.644981 0.859005 H\n0.355019 0.452937 0.859005 H\n0.547063 0.902082 0.859005 H\n0.231835 0.008743 0.750000 C\n0.991257 0.223092 0.750000 C\n0.776908 0.768165 0.750000 C\n0.768165 0.991257 0.250000 C\n0.008743 0.776908 0.250000 C\n0.223092 0.231835 0.250000 C\n0.382357 0.059019 0.750000 S\n0.940981 0.323338 0.750000 S\n0.676662 0.617643 0.750000 S\n0.617643 0.940981 0.250000 S\n0.059019 0.676662 0.250000 S\n0.323338 0.382357 0.250000 S\n0.340694 0.793280 0.505982 O\n0.206720 0.547414 0.505982 O\n0.452586 0.659306 0.505982 O\n0.659306 0.206720 0.005982 O\n0.793280 0.452586 0.005982 O\n0.547414 0.340694 0.005982 O\n0.659306 0.206720 0.494018 O\n0.793280 0.452586 0.494018 O\n0.547414 0.340694 0.494018 O\n0.340694 0.793280 0.994018 O\n0.206720 0.547414 0.994018 O\n0.452586 0.659306 0.994018 O\n0.143250 0.656417 0.750000 O\n0.343583 0.486833 0.750000 O\n0.513167 0.856750 0.750000 O\n0.856750 0.343583 0.250000 O\n0.656417 0.513167 0.250000 O\n0.486833 0.143250 0.250000 O\n0.399435 0.013509 0.580972 O\n0.986491 0.385926 0.580972 O\n0.614074 0.600565 0.580972 O\n0.600565 0.986491 0.080972 O\n0.013509 0.614074 0.080972 O\n0.385926 0.399435 0.080972 O\n0.600565 0.986491 0.419028 O\n0.013509 0.614074 0.419028 O\n0.385926 0.399435 0.419028 O\n0.399435 0.013509 0.919028 O\n0.986491 0.385926 0.919028 O\n0.614074 0.600565 0.919028 O\n0.434167 0.178810 0.750000 O\n0.821190 0.255357 0.750000 O\n0.744643 0.565833 0.750000 O\n0.565833 0.821190 0.250000 O\n0.178810 0.744643 0.250000 O\n0.255357 0.434167 0.250000 O\n0.176069 0.897609 0.750000 F\n0.102391 0.278460 0.750000 F\n0.721540 0.823931 0.750000 F\n0.823931 0.102391 0.250000 F\n0.897609 0.721540 0.250000 F\n0.278460 0.176069 0.250000 F\n0.203845 0.044844 0.599579 F\n0.955156 0.159001 0.599579 F\n0.840999 0.796155 0.599579 F\n0.796155 0.955156 0.099579 F\n0.044844 0.840999 0.099579 F\n0.159001 0.203845 0.099579 F\n0.796155 0.955156 0.400421 F\n0.044844 0.840999 0.400421 F\n0.159001 0.203845 0.400421 F\n0.203845 0.044844 0.900421 F\n0.955156 0.159001 0.900421 F\n0.840999 0.796155 0.900421 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Bi",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Bi-C-F-H-O-S",
"density": 2.166884735515877,
"density_atomic": 0.08292091871833249,
"volume": 1254.2070397612138,
"volume_molar": 7.262510899639373,
"formula_full": "Bi2 H36 C6 S6 O36 F18",
"formula_reduced": "BiH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -582.43747293,
"energy_per_atom": -5.600360316634616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.38947293,
"band_gap": 0.0001000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0486937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.738000Z",
"spacegroup": 176
},
{
"id": "mp-1194498",
"created_at": "2022-09-04T14:42:10.424958Z",
"structure_string": "Ba2 Fe6 P6 O24\n1.0\n-3.361275 5.343912 6.822777\n3.361275 -5.343912 6.822777\n3.361275 5.343912 -6.822777\nBa Fe P O\n2 6 6 24\ndirect\n0.750000 0.140663 0.390663 Ba\n0.250000 0.859337 0.609337 Ba\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.617950 0.617950 0.500000 Fe\n0.882050 0.382050 0.000000 Fe\n0.117950 0.617950 0.000000 Fe\n0.382050 0.382050 0.500000 Fe\n0.822032 0.822032 0.500000 P\n0.677968 0.177968 0.000000 P\n0.322032 0.822032 0.000000 P\n0.177968 0.177968 0.500000 P\n0.750000 0.645761 0.895761 P\n0.250000 0.354239 0.104239 P\n0.632781 0.507767 0.640549 O\n0.132781 0.492233 0.125014 O\n0.367219 0.492233 0.359451 O\n0.867219 0.507767 0.874986 O\n0.156406 0.130385 0.973978 O\n0.843594 0.869615 0.026022 O\n0.656406 0.682428 0.026022 O\n0.343594 0.317572 0.973978 O\n0.861365 0.793042 0.656218 O\n0.863176 0.206958 0.068323 O\n0.361365 0.705147 0.068323 O\n0.363176 0.294853 0.656218 O\n0.138635 0.206958 0.343782 O\n0.136824 0.793042 0.931677 O\n0.638635 0.294853 0.931677 O\n0.636824 0.705147 0.343782 O\n0.850386 0.066981 0.648736 O\n0.581756 0.933019 0.783406 O\n0.350386 0.701650 0.783406 O\n0.081756 0.298350 0.648736 O\n0.149614 0.933019 0.351264 O\n0.418244 0.066981 0.216594 O\n0.649614 0.298350 0.216594 O\n0.918244 0.701650 0.351264 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-O-P",
"density": 3.9955975742687144,
"density_atomic": 0.07751737994284252,
"volume": 490.2126468673131,
"volume_molar": 7.768762004650348,
"formula_full": "Ba2 Fe6 P6 O24",
"formula_reduced": "BaFe3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -303.29587593,
"energy_per_atom": -7.981470419210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.27187593,
"band_gap": 1.1157,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0000058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.265000Z",
"spacegroup": 74
},
{
"id": "mp-1226266",
"created_at": "2022-09-04T14:42:10.445624Z",
"structure_string": "Cr12 Cd2 Cu4 O24\n1.0\n-3.055695 3.055695 12.667423\n3.055695 -3.055695 12.667423\n3.055695 3.055695 -12.667423\nCr Cd Cu O\n12 2 4 24\ndirect\n0.707859 0.957376 0.249517 Cr\n0.039553 0.292836 0.253283 Cr\n0.377299 0.624160 0.246861 Cr\n0.377299 0.130437 0.753139 Cr\n0.707859 0.458342 0.750483 Cr\n0.039553 0.786270 0.746717 Cr\n0.541658 0.292141 0.249517 Cr\n0.869563 0.622701 0.246861 Cr\n0.213730 0.960447 0.253283 Cr\n0.707164 0.960447 0.746717 Cr\n0.042624 0.292141 0.750483 Cr\n0.375840 0.622701 0.753139 Cr\n0.835245 0.835245 0.000000 Cd\n0.164755 0.164755 0.000000 Cd\n0.500000 0.500000 0.000000 Cu\n0.918146 0.418146 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.581854 0.081854 0.500000 Cu\n0.591774 0.882608 0.709166 O\n0.926382 0.213437 0.712944 O\n0.264897 0.542331 0.722566 O\n0.594577 0.373074 0.221503 O\n0.926989 0.703705 0.223284 O\n0.257974 0.039674 0.218299 O\n0.500493 0.213437 0.287056 O\n0.819765 0.542331 0.277434 O\n0.173442 0.882608 0.290834 O\n0.151571 0.373074 0.778497 O\n0.480420 0.703705 0.776716 O\n0.821375 0.039674 0.781701 O\n0.786563 0.073618 0.287056 O\n0.117392 0.408226 0.290834 O\n0.457669 0.735103 0.277434 O\n0.296295 0.519580 0.223284 O\n0.626926 0.848429 0.221503 O\n0.960326 0.178625 0.218299 O\n0.457669 0.180235 0.722566 O\n0.786563 0.499507 0.712944 O\n0.117392 0.826558 0.709166 O\n0.296295 0.073011 0.776716 O\n0.626926 0.405423 0.778497 O\n0.960326 0.742026 0.781701 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cr",
"Cd",
"Cu",
"O"
],
"chemical_system": "Cd-Cr-Cu-O",
"density": 5.2188603086383205,
"density_atomic": 0.08877302497327677,
"volume": 473.1166929666214,
"volume_molar": 6.783750764168324,
"formula_full": "Cr12 Cd2 Cu4 O24",
"formula_reduced": "Cr6Cd(CuO6)2",
"formula_anonymous": "AB2C6D12",
"energy": -332.39856086,
"energy_per_atom": -7.914251449047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.92256086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9067105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.422000Z",
"spacegroup": 119
},
{
"id": "mp-1227857",
"created_at": "2022-09-04T14:42:11.108560Z",
"structure_string": "Cr2 Te2 N2 O15\n1.0\n-6.180121 0.097524 -5.940221\n6.042541 -5.628400 0.279992\n-5.364332 -4.958190 -0.759874\nCr Te N O\n2 2 2 15\ndirect\n0.521802 0.530666 0.010206 Cr\n0.522108 0.000123 0.030491 Cr\n0.996373 0.000202 0.488459 Te\n0.927758 0.999078 0.020044 Te\n0.493522 0.057979 0.573127 N\n0.080817 0.517502 0.871712 N\n0.876639 0.930782 0.306190 O\n0.673568 0.403297 0.955927 O\n0.131606 0.652008 0.940057 O\n0.224359 0.294026 0.313473 O\n0.230190 0.330177 0.926539 O\n0.212180 0.932394 0.287051 O\n0.117682 0.063283 0.670158 O\n0.328706 0.662238 0.160881 O\n0.727555 0.075591 0.107961 O\n0.737395 0.701106 0.688588 O\n0.698967 0.705114 0.112453 O\n0.730799 0.012234 0.712608 O\n0.309170 0.466808 0.747494 O\n0.090075 0.532507 0.338650 O\n0.618727 0.257885 0.862932 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Cr",
"Te",
"N",
"O"
],
"chemical_system": "Cr-N-O-Te",
"density": 3.2283050345240003,
"density_atomic": 0.0650940158409042,
"volume": 322.61030032815836,
"volume_molar": 9.251450662866876,
"formula_full": "Cr2 Te2 N2 O15",
"formula_reduced": "Cr2Te2N2O15",
"formula_anonymous": "A2B2C2D15",
"energy": -124.01782107,
"energy_per_atom": -5.905610527142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.60482107,
"band_gap": 0.0618999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.507000Z",
"spacegroup": 1
}
]
}