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=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=116",
"results": [
{
"id": "mp-1207356",
"created_at": "2022-09-04T14:48:22.892212Z",
"structure_string": "Rb1 Tm3 O6\n1.0\n6.030232 -7.359416 0.000000\n6.030232 7.359416 0.000000\n0.000000 0.000000 49.783382\nRb Tm O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.000000 0.231065 O\n0.000000 0.000000 0.768935 O\n0.298232 0.014308 0.000000 O\n0.701768 0.985692 0.000000 O\n0.014308 0.298232 0.000000 O\n0.985692 0.701768 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Tm",
"O"
],
"chemical_system": "O-Rb-Tm",
"density": 0.2586510056239053,
"density_atomic": 0.0022631233937584847,
"volume": 4418.672012131203,
"volume_molar": 266.0986482932653,
"formula_full": "Rb1 Tm3 O6",
"formula_reduced": "RbTm3O6",
"formula_anonymous": "AB3C6",
"energy": -44.881485940000005,
"energy_per_atom": -4.488148594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.75948594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5566317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.221000Z",
"spacegroup": 65
},
{
"id": "mp-1209050",
"created_at": "2022-09-04T14:48:22.903241Z",
"structure_string": "Sr2 Sn4 Br12 O10\n1.0\n7.330093 5.859972 0.000000\n-7.330093 5.859972 0.000000\n0.000000 5.405369 9.632338\nSr Sn Br O\n2 4 12 10\ndirect\n0.879181 0.120819 0.750000 Sr\n0.120819 0.879181 0.250000 Sr\n0.629797 0.787120 0.410886 Sn\n0.370203 0.212880 0.589114 Sn\n0.212880 0.370203 0.089114 Sn\n0.787120 0.629797 0.910886 Sn\n0.367121 0.581667 0.590241 Br\n0.632879 0.418333 0.409759 Br\n0.418333 0.632879 0.909759 Br\n0.581667 0.367121 0.090241 Br\n0.343485 0.028742 0.463920 Br\n0.656515 0.971258 0.536080 Br\n0.971258 0.656515 0.036080 Br\n0.028742 0.343485 0.963920 Br\n0.477043 0.127845 0.791208 Br\n0.522957 0.872155 0.208792 Br\n0.872155 0.522957 0.708792 Br\n0.127845 0.477043 0.291208 Br\n0.934201 0.006068 0.006278 O\n0.065799 0.993932 0.993722 O\n0.993932 0.065799 0.493722 O\n0.006068 0.934201 0.506278 O\n0.789083 0.841038 0.830198 O\n0.210917 0.158962 0.169802 O\n0.158962 0.210917 0.669802 O\n0.841038 0.789083 0.330198 O\n0.698603 0.301397 0.750000 O\n0.301397 0.698603 0.250000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Sn",
"Br",
"O"
],
"chemical_system": "Br-O-Sn-Sr",
"density": 3.5496950569642864,
"density_atomic": 0.03383695676090128,
"volume": 827.497584899659,
"volume_molar": 17.79752476723499,
"formula_full": "Sr2 Sn4 Br12 O10",
"formula_reduced": "SrSn2Br6O5",
"formula_anonymous": "AB2C5D6",
"energy": -109.31432614,
"energy_per_atom": -3.9040830764285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.70432614,
"band_gap": 0.0487999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.533000Z",
"spacegroup": 15
},
{
"id": "mp-1112132",
"created_at": "2022-09-04T14:48:22.910844Z",
"structure_string": "Cs2 Rb1 Bi1 Br6\n1.0\n0.000000 6.151571 6.151571\n6.151571 0.000000 6.151571\n6.151571 6.151571 0.000000\nCs Rb Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.766585 0.233415 0.233415 Br\n0.233415 0.233415 0.766585 Br\n0.233415 0.766585 0.766585 Br\n0.233415 0.766585 0.233415 Br\n0.766585 0.233415 0.766585 Br\n0.766585 0.766585 0.233415 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Cs-Rb",
"density": 3.7081898880813795,
"density_atomic": 0.021478892363386615,
"volume": 465.57335596346746,
"volume_molar": 28.037482837175865,
"formula_full": "Cs2 Rb1 Bi1 Br6",
"formula_reduced": "Cs2RbBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.57766554,
"energy_per_atom": -3.357766554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.37366554,
"band_gap": 3.4129,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.430000Z",
"spacegroup": 225
},
{
"id": "mp-560330",
"created_at": "2022-09-04T14:48:22.927527Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n-0.002629 -0.011159 8.778337\n8.275453 0.011164 -2.928590\n-4.129965 7.169001 -2.933983\nBa Fe Cl O\n6 4 4 10\ndirect\n0.405484 0.250001 0.655485 Ba\n0.655912 0.405913 0.249999 Ba\n0.749999 0.844371 0.094374 Ba\n0.094516 0.750000 0.844515 Ba\n0.250002 0.655628 0.405626 Ba\n0.844088 0.094086 0.750001 Ba\n0.308878 0.499010 0.999644 Fe\n0.500636 0.000991 0.309868 Fe\n0.191124 0.190764 0.190131 Fe\n0.999366 0.309237 0.500359 Fe\n0.614245 0.614224 0.614146 Cl\n0.500077 0.000097 0.885855 Cl\n0.885760 0.499903 0.999981 Cl\n0.999924 0.885775 0.500021 Cl\n0.520854 0.499735 0.999959 O\n0.500224 0.000264 0.521122 O\n0.999779 0.520916 0.500044 O\n0.979133 0.979087 0.978867 O\n0.141822 0.250001 0.391822 O\n0.249997 0.390338 0.140346 O\n0.358178 0.750001 0.108178 O\n0.390827 0.140826 0.249999 O\n0.750006 0.109659 0.359657 O\n0.109171 0.359173 0.749998 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Fe-O",
"density": 4.302223388225039,
"density_atomic": 0.04608881130990897,
"volume": 520.7337598407548,
"volume_molar": 13.066383334354422,
"formula_full": "Ba6 Fe4 Cl4 O10",
"formula_reduced": "Ba3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy": -163.03426600999998,
"energy_per_atom": -6.793094417083332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.68426601,
"band_gap": 2.4471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.057000Z",
"spacegroup": 199
},
{
"id": "mp-1841520",
"created_at": "2022-09-04T14:48:22.944452Z",
"structure_string": "Ba2 Ca3 Tl2 Fe4 O12\n1.0\n3.976299 0.000000 -0.366150\n-0.033716 3.976156 -0.366150\n-0.027898 -0.028136 21.470934\nBa Ca Tl Fe O\n2 3 2 4 12\ndirect\n0.159802 0.159802 0.319603 Ba\n0.840198 0.840198 0.680397 Ba\n0.075040 0.075040 0.150080 Ca\n0.924960 0.924960 0.849920 Ca\n0.000000 0.000000 0.000000 Ca\n0.723377 0.723377 0.446752 Tl\n0.276623 0.276623 0.553248 Tl\n0.539852 0.539852 0.079705 Fe\n0.389244 0.389244 0.778488 Fe\n0.610756 0.610756 0.221512 Fe\n0.460148 0.460148 0.920295 Fe\n0.390036 0.890036 0.780072 O\n0.536372 0.036372 0.072746 O\n0.226256 0.226256 0.452513 O\n0.963628 0.463628 0.927254 O\n0.773744 0.773744 0.547487 O\n0.109964 0.609964 0.219928 O\n0.609964 0.109964 0.219928 O\n0.326386 0.326386 0.652773 O\n0.890036 0.390036 0.780072 O\n0.036372 0.536372 0.072746 O\n0.463628 0.963628 0.927254 O\n0.673614 0.673614 0.347227 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tl",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O-Tl",
"density": 5.964499480805643,
"density_atomic": 0.0677702794311056,
"volume": 339.3818085608088,
"volume_molar": 8.886108793637234,
"formula_full": "Ba2 Ca3 Tl2 Fe4 O12",
"formula_reduced": "Ba2Ca3Tl2(FeO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -156.07126579,
"energy_per_atom": -6.78570720826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.80326579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.766791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.753000Z",
"spacegroup": 139
},
{
"id": "mp-775320",
"created_at": "2022-09-04T14:48:22.953039Z",
"structure_string": "Li8 V6 O16\n1.0\n-1.567370 2.605699 5.004050\n1.572310 -5.638777 0.000297\n10.830657 -0.072777 -0.033596\nLi V O\n8 6 16\ndirect\n0.000382 0.000272 0.999966 Li\n0.500272 0.499821 0.500045 Li\n0.749665 0.249770 0.249983 Li\n0.250148 0.750123 0.749986 Li\n0.678629 0.322629 0.036865 Li\n0.178547 0.822933 0.536937 Li\n0.821099 0.177488 0.463133 Li\n0.321699 0.677499 0.963036 Li\n0.250131 0.250181 0.749993 V\n0.249788 0.749560 0.250073 V\n0.750178 0.250205 0.750037 V\n0.249690 0.249666 0.249885 V\n0.750155 0.750181 0.750003 V\n0.749777 0.749668 0.250054 V\n0.117905 0.880695 0.353872 O\n0.618106 0.380904 0.853863 O\n0.381701 0.618781 0.146110 O\n0.882123 0.119385 0.646164 O\n0.623133 0.864542 0.353108 O\n0.123484 0.364510 0.853426 O\n0.134412 0.403459 0.352838 O\n0.635560 0.904238 0.853238 O\n0.595155 0.376057 0.353219 O\n0.095113 0.875931 0.853368 O\n0.876771 0.635315 0.146883 O\n0.376612 0.135889 0.646613 O\n0.365262 0.096044 0.147159 O\n0.864766 0.596088 0.646713 O\n0.904669 0.123836 0.146772 O\n0.405071 0.624328 0.646658 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.3613996179929155,
"density_atomic": 0.09839869210764722,
"volume": 304.8821011480548,
"volume_molar": 6.1201430943938115,
"formula_full": "Li8 V6 O16",
"formula_reduced": "Li4V3O8",
"formula_anonymous": "A3B4C8",
"energy": -222.23283408,
"energy_per_atom": -7.407761136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.04083408,
"band_gap": 1.723,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0106318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.823000Z",
"spacegroup": 148
},
{
"id": "mp-32884",
"created_at": "2022-09-04T14:48:24.551475Z",
"structure_string": "Ag4 S2\n1.0\n-4.241457 0.000000 0.000000\n-1.570822 -3.963611 0.000000\n-0.054000 -0.101361 7.678790\nAg S\n4 2\ndirect\n0.763461 0.720585 0.739290 Ag\n0.369517 0.321353 0.971102 Ag\n0.154253 0.119195 0.506593 Ag\n0.755153 0.714465 0.238191 Ag\n0.543361 0.510981 0.492555 S\n0.976755 0.925920 0.989771 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ag",
"S"
],
"chemical_system": "Ag-S",
"density": 6.3750554217582565,
"density_atomic": 0.04647852810665719,
"volume": 129.0918676734217,
"volume_molar": 12.956823301677318,
"formula_full": "Ag4 S2",
"formula_reduced": "Ag2S",
"formula_anonymous": "AB2",
"energy": -20.90467095,
"energy_per_atom": -3.484111825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.89867095,
"band_gap": 1.4428,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.149000Z",
"spacegroup": 2
},
{
"id": "mp-1247453",
"created_at": "2022-09-04T14:48:22.827547Z",
"structure_string": "Na12 Ru2 N8\n1.0\n7.541578 0.000000 0.000000\n0.000000 7.541578 0.000000\n0.000000 0.000000 5.893867\nNa Ru N\n12 2 8\ndirect\n0.000000 0.500000 0.667948 Na\n0.500000 0.000000 0.832052 Na\n0.500000 0.000000 0.332052 Na\n0.000000 0.500000 0.167948 Na\n0.207261 0.207261 0.500000 Na\n0.792739 0.792739 0.500000 Na\n0.707261 0.707261 0.000000 Na\n0.292739 0.292739 0.000000 Na\n0.792739 0.207261 0.500000 Na\n0.207261 0.792739 0.500000 Na\n0.292739 0.707261 0.000000 Na\n0.707261 0.292739 0.000000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.286775 0.500000 0.330614 N\n0.713225 0.500000 0.330614 N\n0.786775 0.000000 0.169386 N\n0.213225 0.000000 0.169386 N\n0.500000 0.286775 0.669386 N\n0.500000 0.713225 0.669386 N\n0.000000 0.786775 0.830614 N\n0.000000 0.213225 0.830614 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Ru",
"N"
],
"chemical_system": "N-Na-Ru",
"density": 2.922997599223066,
"density_atomic": 0.0656293185822902,
"volume": 335.21603568708406,
"volume_molar": 9.175991599621835,
"formula_full": "Na12 Ru2 N8",
"formula_reduced": "Na6RuN4",
"formula_anonymous": "AB4C6",
"energy": -101.2979694,
"energy_per_atom": -4.604453154545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.4099694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8044145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.321000Z",
"spacegroup": 137
},
{
"id": "mp-1026792",
"created_at": "2022-09-04T14:48:22.830051Z",
"structure_string": "La1 Mg14 Si1\n1.0\n6.532911 0.116785 0.000000\n-3.165317 5.482489 0.000000\n0.000000 0.000000 10.330827\nLa Mg Si\n1 14 1\ndirect\n0.153505 0.326752 0.125000 La\n0.166104 0.333052 0.625000 Mg\n0.160035 0.830017 0.625000 Mg\n0.649910 0.315968 0.125000 Mg\n0.665581 0.337162 0.625000 Mg\n0.649910 0.833941 0.125000 Mg\n0.665581 0.828418 0.625000 Mg\n0.337254 0.162052 0.381052 Mg\n0.337254 0.162052 0.868948 Mg\n0.337254 0.675203 0.381052 Mg\n0.337254 0.675203 0.868948 Mg\n0.828797 0.164399 0.386705 Mg\n0.828797 0.164399 0.863295 Mg\n0.845858 0.672929 0.360434 Mg\n0.845858 0.672929 0.889566 Mg\n0.191046 0.845522 0.125000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Si"
],
"chemical_system": "La-Mg-Si",
"density": 2.253209565038591,
"density_atomic": 0.04279972943198835,
"volume": 373.83413896167446,
"volume_molar": 14.070511285753776,
"formula_full": "La1 Mg14 Si1",
"formula_reduced": "LaMg14Si",
"formula_anonymous": "ABC14",
"energy": -32.80052727,
"energy_per_atom": -2.050032954375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.87152727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.471000Z",
"spacegroup": 38
},
{
"id": "mp-758996",
"created_at": "2022-09-04T14:48:22.830411Z",
"structure_string": "Zn5 P6 H22 N2 O22\n1.0\n-7.303519 0.000000 0.000000\n2.913751 9.463702 0.000000\n-0.552480 -4.693061 -9.268139\nZn P H N O\n5 6 22 2 22\ndirect\n0.500000 0.000000 0.500000 Zn\n0.637581 0.356445 0.019288 Zn\n0.664466 0.703578 0.663228 Zn\n0.335534 0.296422 0.336772 Zn\n0.362419 0.643555 0.980712 Zn\n0.749110 0.060873 0.796745 P\n0.761170 0.591165 0.880607 P\n0.761916 0.504420 0.348796 P\n0.238084 0.495580 0.651204 P\n0.238830 0.408835 0.119393 P\n0.250890 0.939127 0.203255 P\n0.915186 0.069104 0.190396 H\n0.903543 0.163007 0.764690 H\n0.942625 0.502694 0.387417 H\n0.949520 0.658274 0.949011 H\n0.767816 0.096693 0.086013 H\n0.678673 0.055370 0.222764 H\n0.723308 0.302634 0.652283 H\n0.668619 0.276016 0.497289 H\n0.740158 0.809088 0.401164 H\n0.736072 0.915248 0.075415 H\n0.384389 0.215149 0.726852 H\n0.615611 0.784851 0.273148 H\n0.263928 0.084752 0.924585 H\n0.259842 0.190912 0.598836 H\n0.331381 0.723984 0.502711 H\n0.276692 0.697366 0.347717 H\n0.321327 0.944630 0.777236 H\n0.232184 0.903307 0.913987 H\n0.050480 0.341726 0.050989 H\n0.057375 0.497306 0.612583 H\n0.096457 0.836993 0.235310 H\n0.084814 0.930896 0.809604 H\n0.776139 0.036647 0.145292 N\n0.223861 0.963353 0.854708 N\n0.705185 0.157544 0.953492 O\n0.710350 0.226601 0.549262 O\n0.575605 0.000104 0.687568 O\n0.772965 0.585099 0.730666 O\n0.775009 0.511478 0.203836 O\n0.685234 0.419960 0.862623 O\n0.820345 0.925529 0.789741 O\n0.618752 0.349632 0.341166 O\n0.725268 0.657265 0.464470 O\n0.647941 0.701873 0.981698 O\n0.692643 0.868597 0.361932 O\n0.307357 0.131403 0.638068 O\n0.352059 0.298127 0.018302 O\n0.274732 0.342735 0.535530 O\n0.381248 0.650368 0.658834 O\n0.179655 0.074471 0.210259 O\n0.314766 0.580040 0.137377 O\n0.224991 0.488522 0.796164 O\n0.227035 0.414901 0.269334 O\n0.424395 0.999896 0.312432 O\n0.289650 0.773399 0.450738 O\n0.294815 0.842456 0.046508 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Zn",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-Zn",
"density": 2.3719966659092817,
"density_atomic": 0.08897932303419327,
"volume": 640.5982654879926,
"volume_molar": 6.768022676106214,
"formula_full": "Zn5 P6 H22 N2 O22",
"formula_reduced": "Zn5P6H22(NO11)2",
"formula_anonymous": "A2B5C6D22E22",
"energy": -327.54625382,
"energy_per_atom": -5.746425505614035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.43225382,
"band_gap": 4.9833,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.080000Z",
"spacegroup": 2
},
{
"id": "mp-761911",
"created_at": "2022-09-04T14:48:22.834006Z",
"structure_string": "Li4 Cu2 P8 O24\n1.0\n6.180069 4.933942 0.000000\n-6.180069 4.933942 0.000000\n0.000000 1.301269 8.163074\nLi Cu P O\n4 2 8 24\ndirect\n0.451269 0.821630 0.948656 Li\n0.821630 0.451269 0.448656 Li\n0.165247 0.522660 0.542702 Li\n0.522660 0.165247 0.042702 Li\n0.816650 0.105305 0.746524 Cu\n0.105305 0.816650 0.246524 Cu\n0.925924 0.758775 0.688476 P\n0.758775 0.925924 0.188476 P\n0.817856 0.444165 0.921681 P\n0.444165 0.817856 0.421681 P\n0.492702 0.147768 0.582469 P\n0.147768 0.492702 0.082469 P\n0.176697 0.029660 0.819544 P\n0.029660 0.176697 0.319544 P\n0.831806 0.898264 0.641535 O\n0.967278 0.645260 0.560712 O\n0.898264 0.831806 0.141535 O\n0.645260 0.967278 0.060712 O\n0.812245 0.640971 0.850086 O\n0.640971 0.812245 0.350086 O\n0.286536 0.001020 0.953991 O\n0.789930 0.336843 0.780508 O\n0.001020 0.286536 0.453991 O\n0.385926 0.694954 0.575888 O\n0.336843 0.789930 0.280508 O\n0.694954 0.385926 0.075888 O\n0.107460 0.842744 0.755094 O\n0.326679 0.576565 0.000356 O\n0.842744 0.107460 0.255094 O\n0.576565 0.326679 0.500356 O\n0.569837 0.056529 0.717935 O\n0.021773 0.464762 0.941193 O\n0.056529 0.569837 0.217935 O\n0.464762 0.021773 0.441193 O\n0.295194 0.145198 0.658590 O\n0.145198 0.295194 0.158590 O\n0.027806 0.116777 0.853446 O\n0.116777 0.027806 0.353446 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.62391308932125,
"density_atomic": 0.07633303030693908,
"volume": 497.8185701157156,
"volume_molar": 7.889298689944129,
"formula_full": "Li4 Cu2 P8 O24",
"formula_reduced": "Li2Cu(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -270.68696907000003,
"energy_per_atom": -7.12334129131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.19896907,
"band_gap": 0.869,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.996739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.996000Z",
"spacegroup": 9
},
{
"id": "mp-583429",
"created_at": "2022-09-04T14:48:22.838724Z",
"structure_string": "Cu1 H8 C6 N6 O2\n1.0\n3.614485 6.472710 0.000000\n-3.614485 6.472710 0.000000\n0.000000 3.028877 5.876336\nCu H C N O\n1 8 6 6 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.689964 0.939006 0.602023 H\n0.742613 0.742613 0.295587 H\n0.310036 0.060994 0.397977 H\n0.060994 0.310036 0.397977 H\n0.315722 0.315722 0.337956 H\n0.257387 0.257387 0.704413 H\n0.684278 0.684278 0.662044 H\n0.939006 0.689964 0.602023 H\n0.736535 0.427291 0.171676 C\n0.263465 0.572709 0.828324 C\n0.572709 0.263465 0.828324 C\n0.220782 0.220782 0.440968 C\n0.427291 0.736535 0.171676 C\n0.779218 0.779218 0.559032 C\n0.751613 0.143748 0.860749 N\n0.143748 0.751613 0.860749 N\n0.856252 0.248387 0.139251 N\n0.618984 0.618984 0.211372 N\n0.381016 0.381016 0.788628 N\n0.248387 0.856252 0.139251 N\n0.811445 0.811445 0.321096 O\n0.188555 0.188555 0.678904 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.568458839041713,
"density_atomic": 0.08364859368055184,
"volume": 274.95979296239454,
"volume_molar": 7.199332941565206,
"formula_full": "Cu1 H8 C6 N6 O2",
"formula_reduced": "CuH8C6(N3O)2",
"formula_anonymous": "AB2C6D6E8",
"energy": -150.42945337999998,
"energy_per_atom": -6.540411016521738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.88945338,
"band_gap": 0.3066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0015374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:03.325000Z",
"spacegroup": 12
}
]
}