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=-created_at&page=67",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=65",
"results": [
{
"id": "mp-755454",
"created_at": "2022-09-04T14:48:29.042558Z",
"structure_string": "Li3 Nb1 V3 O8\n1.0\n5.306428 -2.967402 0.000000\n5.306428 2.967402 0.000000\n3.647030 0.000000 4.864445\nLi Nb V O\n3 1 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.258476 0.258476 0.258476 O\n0.251066 0.759810 0.759810 O\n0.759810 0.759810 0.251066 O\n0.741524 0.741524 0.741524 O\n0.759810 0.251066 0.759810 O\n0.748934 0.240190 0.240190 O\n0.240190 0.240190 0.748934 O\n0.240190 0.748934 0.240190 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.276694011286657,
"density_atomic": 0.09791501731160139,
"volume": 153.19406983572821,
"volume_molar": 6.150375014320169,
"formula_full": "Li3 Nb1 V3 O8",
"formula_reduced": "Li3NbV3O8",
"formula_anonymous": "AB3C3D8",
"energy": -120.02504945,
"energy_per_atom": -8.001669963333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.42904945,
"band_gap": 0.0171000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.099000Z",
"spacegroup": 166
},
{
"id": "mp-30960",
"created_at": "2022-09-04T14:48:29.040956Z",
"structure_string": "Dy4 W6 O24\n1.0\n5.738692 3.879877 0.000000\n-5.738692 3.879877 0.000000\n0.000000 3.804739 10.755858\nDy W O\n4 6 24\ndirect\n0.958241 0.711769 0.592800 Dy\n0.288231 0.041759 0.907200 Dy\n0.041759 0.288231 0.407200 Dy\n0.711769 0.958241 0.092800 Dy\n0.868241 0.131759 0.750000 W\n0.131759 0.868241 0.250000 W\n0.753155 0.540147 0.949917 W\n0.459853 0.246845 0.550083 W\n0.246845 0.459853 0.050083 W\n0.540147 0.753155 0.449917 W\n0.393592 0.470708 0.426307 O\n0.529292 0.606408 0.073693 O\n0.606408 0.529292 0.573693 O\n0.470708 0.393592 0.926307 O\n0.769858 0.332957 0.061243 O\n0.667043 0.230142 0.438757 O\n0.230142 0.667043 0.938757 O\n0.332957 0.769858 0.561243 O\n0.541594 0.900047 0.298107 O\n0.099953 0.458406 0.201893 O\n0.922654 0.339456 0.605157 O\n0.660544 0.077346 0.894843 O\n0.077346 0.660544 0.394843 O\n0.339456 0.922654 0.105157 O\n0.791303 0.870760 0.720377 O\n0.129240 0.208697 0.779623 O\n0.208697 0.129240 0.279623 O\n0.458406 0.099953 0.701893 O\n0.181053 0.079766 0.540015 O\n0.920234 0.818947 0.959985 O\n0.818947 0.920234 0.459985 O\n0.079766 0.181053 0.040015 O\n0.900047 0.541594 0.798107 O\n0.870760 0.791303 0.220377 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Dy",
"W",
"O"
],
"chemical_system": "Dy-O-W",
"density": 7.408885657370932,
"density_atomic": 0.07098604615878057,
"volume": 478.967372319192,
"volume_molar": 8.48355569280442,
"formula_full": "Dy4 W6 O24",
"formula_reduced": "Dy2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -308.26224011,
"energy_per_atom": -9.066536473823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.14624011,
"band_gap": 3.9072,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.912000Z",
"spacegroup": 15
},
{
"id": "mp-3466",
"created_at": "2022-09-04T14:48:29.033820Z",
"structure_string": "Pr2 Al2 O6\n1.0\n4.628569 -2.698434 0.000000\n4.628569 2.698434 0.000000\n3.055395 0.000000 4.401108\nPr Al O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.297726 0.202274 O\n0.202274 0.750000 0.297726 O\n0.297726 0.202274 0.750000 O\n0.250000 0.702274 0.797726 O\n0.702274 0.797726 0.250000 O\n0.797726 0.250000 0.702274 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"Al",
"O"
],
"chemical_system": "Al-O-Pr",
"density": 6.5216246870430385,
"density_atomic": 0.09095978722407976,
"volume": 109.93869164804624,
"volume_molar": 6.620662760747709,
"formula_full": "Pr2 Al2 O6",
"formula_reduced": "PrAlO3",
"formula_anonymous": "ABC3",
"energy": -83.32834387,
"energy_per_atom": -8.332834387,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.20634387,
"band_gap": 4.1325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:23.968000Z",
"spacegroup": 167
},
{
"id": "mp-676767",
"created_at": "2022-09-04T14:48:29.031949Z",
"structure_string": "Ba8 Yb6 F34\n1.0\n9.373218 0.000000 0.000000\n2.777123 8.977755 0.000000\n2.827818 2.141476 8.776577\nBa Yb F\n8 6 34\ndirect\n0.928585 0.129888 0.678003 Ba\n0.728093 0.725773 0.725816 Ba\n0.678434 0.931245 0.128171 Ba\n0.871340 0.322349 0.069563 Ba\n0.126536 0.679073 0.937549 Ba\n0.323051 0.067036 0.870661 Ba\n0.273529 0.271061 0.273580 Ba\n0.065125 0.875906 0.315979 Ba\n0.842244 0.530674 0.391454 Yb\n0.535137 0.391060 0.839845 Yb\n0.610876 0.157635 0.468538 Yb\n0.400200 0.840724 0.529781 Yb\n0.469481 0.609607 0.158183 Yb\n0.160975 0.460760 0.606066 Yb\n0.000199 0.998359 0.001276 F\n0.982391 0.545770 0.822119 F\n0.863788 0.862422 0.861950 F\n0.962804 0.639578 0.509694 F\n0.825605 0.978493 0.543994 F\n0.925833 0.735665 0.205369 F\n0.545812 0.822762 0.978800 F\n0.639480 0.508726 0.958749 F\n0.736202 0.206104 0.925742 F\n0.734873 0.455201 0.649425 F\n0.792369 0.301394 0.411632 F\n0.653719 0.736627 0.454217 F\n0.511278 0.957360 0.639041 F\n0.700199 0.586469 0.207562 F\n0.794149 0.075067 0.263373 F\n0.453686 0.655401 0.745267 F\n0.589849 0.207931 0.699298 F\n0.404469 0.551368 0.540508 F\n0.413188 0.797159 0.297095 F\n0.545015 0.351495 0.266793 F\n0.205993 0.923507 0.733773 F\n0.295350 0.406786 0.801913 F\n0.492339 0.040988 0.360236 F\n0.348890 0.258649 0.545786 F\n0.205925 0.701058 0.591436 F\n0.258834 0.546679 0.345535 F\n0.264641 0.795037 0.073899 F\n0.361343 0.489421 0.042518 F\n0.456160 0.175764 0.019377 F\n0.074725 0.262676 0.793168 F\n0.177501 0.014845 0.457109 F\n0.042747 0.359588 0.489883 F\n0.137470 0.138024 0.136494 F\n0.021571 0.454838 0.176775 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Yb",
"F"
],
"chemical_system": "Ba-F-Yb",
"density": 6.256763280306028,
"density_atomic": 0.06499195524258261,
"volume": 738.5529458352175,
"volume_molar": 9.265978746942366,
"formula_full": "Ba8 Yb6 F34",
"formula_reduced": "Ba4Yb3F17",
"formula_anonymous": "A3B4C17",
"energy": -272.00144229,
"energy_per_atom": -5.666696714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.29344229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0092581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.554000Z",
"spacegroup": 1
},
{
"id": "mp-1043327",
"created_at": "2022-09-04T14:48:29.027275Z",
"structure_string": "Ca2 W4 O10\n1.0\n2.129435 -5.498504 0.000000\n2.129435 5.498504 0.000000\n0.000000 0.000000 11.767525\nCa W O\n2 4 10\ndirect\n0.100041 0.899959 0.750000 Ca\n0.899959 0.100041 0.250000 Ca\n0.793886 0.206114 0.595387 W\n0.206114 0.793886 0.404613 W\n0.206114 0.793886 0.095387 W\n0.793886 0.206114 0.904613 W\n0.297087 0.702913 0.250000 O\n0.702913 0.297087 0.750000 O\n0.743452 0.256548 0.073424 O\n0.256548 0.743452 0.926576 O\n0.256548 0.743452 0.573424 O\n0.743452 0.256548 0.426576 O\n0.960753 0.039247 0.619342 O\n0.039247 0.960753 0.380658 O\n0.960753 0.039247 0.880658 O\n0.039247 0.960753 0.119342 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 5.878367920417618,
"density_atomic": 0.0580625257648729,
"volume": 275.5650015087666,
"volume_molar": 10.37182017259628,
"formula_full": "Ca2 W4 O10",
"formula_reduced": "CaW2O5",
"formula_anonymous": "AB2C5",
"energy": -135.81774836,
"energy_per_atom": -8.4886092725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.19574836,
"band_gap": 1.0661999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.830000Z",
"spacegroup": 63
},
{
"id": "mp-1222258",
"created_at": "2022-09-04T14:48:29.027205Z",
"structure_string": "Lu2 U2 B16\n1.0\n4.945113 -4.999605 0.000000\n4.945113 4.999605 0.000000\n0.000000 0.000000 3.956634\nLu U B\n2 2 16\ndirect\n0.681358 0.318642 0.000000 Lu\n0.318642 0.681358 0.000000 Lu\n0.187884 0.187884 0.000000 U\n0.812116 0.812116 0.000000 U\n0.822341 0.540631 0.500000 B\n0.177659 0.459369 0.500000 B\n0.321306 0.963225 0.500000 B\n0.678694 0.036775 0.500000 B\n0.036775 0.678694 0.500000 B\n0.963225 0.321306 0.500000 B\n0.459369 0.177659 0.500000 B\n0.540631 0.822341 0.500000 B\n0.000000 0.500000 0.799907 B\n0.500000 0.000000 0.799907 B\n0.000000 0.500000 0.200093 B\n0.500000 0.000000 0.200093 B\n0.914072 0.085928 0.500000 B\n0.085928 0.914072 0.500000 B\n0.411637 0.411637 0.500000 B\n0.588363 0.588363 0.500000 B\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Lu",
"U",
"B"
],
"chemical_system": "B-Lu-U",
"density": 8.47876908860168,
"density_atomic": 0.10222619771824401,
"volume": 195.64456515465858,
"volume_molar": 5.890995551451725,
"formula_full": "Lu2 U2 B16",
"formula_reduced": "LuUB8",
"formula_anonymous": "ABC8",
"energy": -148.75808023,
"energy_per_atom": -7.4379040115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.75808023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9913079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.943000Z",
"spacegroup": 65
},
{
"id": "mp-1234104",
"created_at": "2022-09-04T14:48:29.022604Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.697748 0.107926 -2.794168\n0.327311 0.114785 -9.875690\n-0.151564 -12.196873 -2.737165\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.777249 0.521653 0.736594 Mg\n0.718406 0.981358 0.344515 Fe\n0.276607 0.025469 0.652425 Fe\n0.028071 0.961042 0.125433 Fe\n0.973207 0.043080 0.870873 Fe\n0.616701 0.085214 0.060011 Fe\n0.390851 0.928400 0.927077 Fe\n0.879015 0.150289 0.506368 Sb\n0.115820 0.817427 0.503120 Sb\n0.256383 0.141653 0.259004 Sb\n0.773766 0.810796 0.739521 Sb\n0.531667 0.202237 0.756758 Sb\n0.467579 0.803722 0.239044 Sb\n0.202291 0.248159 0.984428 Sb\n0.800069 0.757710 0.017488 Sb\n0.810103 0.287805 0.209133 Sb\n0.204542 0.707717 0.803865 Sb\n0.692599 0.380737 0.942316 I\n0.274328 0.675882 0.068800 I\n0.900698 0.698638 0.309127 I\n0.074820 0.333561 0.658153 I\n0.502724 0.268803 0.412509 I\n0.511893 0.691808 0.574106 I\n0.149709 0.062276 0.978603 O\n0.852778 0.948072 0.015682 O\n0.864500 0.957991 0.474523 O\n0.135351 0.008929 0.534365 O\n0.792266 0.094323 0.192644 O\n0.197869 0.913206 0.800744 O\n0.446303 0.136266 0.913556 O\n0.556864 0.876631 0.090097 O\n0.777753 0.108922 0.775714 O\n0.221830 0.952000 0.225109 O\n0.474748 0.041998 0.712329 O\n0.499784 0.967994 0.297648 O\n0.048136 0.244518 0.139649 O\n0.964783 0.741043 0.865808 O\n0.073928 0.743786 0.660331 O\n0.944633 0.208414 0.350162 O\n0.635806 0.817951 0.891824 O\n0.372631 0.188234 0.109711 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Sb",
"I",
"O"
],
"chemical_system": "Fe-I-Mg-O-Sb",
"density": 4.634689096984498,
"density_atomic": 0.04357084480708646,
"volume": 940.9962139024597,
"volume_molar": 13.821491840848003,
"formula_full": "Mg1 Fe6 Sb10 I6 O18",
"formula_reduced": "MgFe6Sb10(IO3)6",
"formula_anonymous": "AB6C6D10E18",
"energy": -250.25896853,
"energy_per_atom": -6.103877281219512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.08296853,
"band_gap": 0.8697999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.171000Z",
"spacegroup": 1
},
{
"id": "mp-1549",
"created_at": "2022-09-04T14:48:29.020400Z",
"structure_string": "Tb1 Pt3\n1.0\n4.131794 0.000000 0.000000\n0.000000 4.131794 0.000000\n0.000000 0.000000 4.131794\nTb Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Pt"
],
"chemical_system": "Pt-Tb",
"density": 17.51901010370921,
"density_atomic": 0.05670795804621481,
"volume": 70.53683711799592,
"volume_molar": 10.619569047244104,
"formula_full": "Tb1 Pt3",
"formula_reduced": "TbPt3",
"formula_anonymous": "AB3",
"energy": -26.79824234,
"energy_per_atom": -6.699560585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.79824234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:41.803000Z",
"spacegroup": 221
},
{
"id": "mp-562090",
"created_at": "2022-09-04T14:48:29.017746Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.662273 0.000000 0.000000\n0.000000 5.047684 0.000000\n0.000000 0.000000 8.383421\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.505145 0.857623 Cu\n0.000000 0.005145 0.142377 Cu\n0.000000 0.206823 0.320088 C\n0.500000 0.706823 0.679912 C\n0.000000 0.210854 0.888524 Cl\n0.500000 0.710854 0.111476 Cl\n0.000000 0.332577 0.434834 O\n0.500000 0.832577 0.565166 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cu",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-O",
"density": 2.7217597127823843,
"density_atomic": 0.05162093144802067,
"volume": 154.97589399477502,
"volume_molar": 11.666083100542174,
"formula_full": "Cu2 C2 Cl2 O2",
"formula_reduced": "CuCClO",
"formula_anonymous": "ABCD",
"energy": -47.35020616,
"energy_per_atom": -5.91877577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.74820616,
"band_gap": 2.3871,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:27.440000Z",
"spacegroup": 31
},
{
"id": "mp-1197179",
"created_at": "2022-09-04T14:48:29.016341Z",
"structure_string": "Er22 In12 Ge8\n1.0\n-5.724384 5.724384 8.105395\n5.724384 -5.724384 8.105395\n5.724384 5.724384 -8.105395\nEr In Ge\n22 12 8\ndirect\n0.685301 0.935034 0.249734 Er\n0.685301 0.435567 0.750266 Er\n0.935034 0.685301 0.249734 Er\n0.435567 0.685301 0.750266 Er\n0.314699 0.064966 0.750266 Er\n0.314699 0.564433 0.249734 Er\n0.064966 0.314699 0.750266 Er\n0.564433 0.314699 0.249734 Er\n0.898158 0.243749 0.345591 Er\n0.898158 0.552566 0.654409 Er\n0.243749 0.898158 0.345591 Er\n0.552566 0.898158 0.654409 Er\n0.101842 0.756251 0.654409 Er\n0.101842 0.447434 0.345591 Er\n0.756251 0.101842 0.654409 Er\n0.447434 0.101842 0.345591 Er\n0.330725 0.330725 0.661449 Er\n0.669275 0.669275 0.338551 Er\n0.330725 0.669275 0.000000 Er\n0.669275 0.330725 0.000000 Er\n0.831318 0.831318 0.000000 Er\n0.168682 0.168682 0.000000 Er\n0.034479 0.034479 0.411286 In\n0.623193 0.623193 0.588714 In\n0.034479 0.623193 0.000000 In\n0.623193 0.034479 0.000000 In\n0.965521 0.965521 0.588714 In\n0.376807 0.376807 0.411286 In\n0.965521 0.376807 0.000000 In\n0.376807 0.965521 0.000000 In\n0.128852 0.128852 0.257703 In\n0.871148 0.871148 0.742297 In\n0.128852 0.871148 0.000000 In\n0.871148 0.128852 0.000000 In\n0.152452 0.500000 0.652452 Ge\n0.847548 0.500000 0.347548 Ge\n0.500000 0.847548 0.347548 Ge\n0.500000 0.152452 0.652452 Ge\n0.616495 0.616495 0.000000 Ge\n0.383505 0.383505 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Er",
"In",
"Ge"
],
"chemical_system": "Er-Ge-In",
"density": 8.813152992907462,
"density_atomic": 0.03953280193401276,
"volume": 1062.4088844020068,
"volume_molar": 15.23327582510346,
"formula_full": "Er22 In12 Ge8",
"formula_reduced": "Er11(In3Ge2)2",
"formula_anonymous": "A4B6C11",
"energy": -197.49978886,
"energy_per_atom": -4.702375925238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.49978886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9077477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.636000Z",
"spacegroup": 139
},
{
"id": "mp-765574",
"created_at": "2022-09-04T14:48:29.015804Z",
"structure_string": "Li4 Mn2 Cu2 P4 O16\n1.0\n6.146621 0.000000 0.000000\n0.000000 4.776357 0.000000\n0.000000 0.353135 10.271530\nLi Mn Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.479370 0.781055 Mn\n0.250000 0.520630 0.218945 Mn\n0.250000 0.945928 0.714731 Cu\n0.750000 0.054072 0.285269 Cu\n0.250000 0.411611 0.900777 P\n0.750000 0.925199 0.588201 P\n0.250000 0.074801 0.411799 P\n0.750000 0.588389 0.099223 P\n0.750000 0.708121 0.956231 O\n0.250000 0.737640 0.892548 O\n0.045554 0.282695 0.834939 O\n0.454446 0.282695 0.834939 O\n0.550010 0.783616 0.660174 O\n0.949990 0.783616 0.660174 O\n0.750000 0.245741 0.590531 O\n0.250000 0.189804 0.552629 O\n0.750000 0.810196 0.447371 O\n0.250000 0.754259 0.409469 O\n0.050010 0.216384 0.339826 O\n0.449990 0.216384 0.339826 O\n0.545554 0.717305 0.165061 O\n0.954446 0.717305 0.165061 O\n0.750000 0.262360 0.107452 O\n0.250000 0.291879 0.043769 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-Mn-O-P",
"density": 3.5496281542818773,
"density_atomic": 0.09285166100269628,
"volume": 301.5562640197349,
"volume_molar": 6.4857652463805975,
"formula_full": "Li4 Mn2 Cu2 P4 O16",
"formula_reduced": "Li2MnCu(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -202.23742864,
"energy_per_atom": -7.222765308571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.90942864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7164476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.362000Z",
"spacegroup": 11
},
{
"id": "mp-728415",
"created_at": "2022-09-04T14:48:29.012205Z",
"structure_string": "Ca4 As4 O16\n1.0\n7.015104 0.000000 0.000000\n0.544125 7.008764 0.000000\n1.093618 1.665098 7.000184\nCa As O\n4 4 16\ndirect\n0.567802 0.683643 0.267671 Ca\n0.432198 0.316357 0.732329 Ca\n0.156315 0.812434 0.653010 Ca\n0.843685 0.187566 0.346990 Ca\n0.622179 0.796794 0.711233 As\n0.377821 0.203206 0.288767 As\n0.064889 0.710298 0.191964 As\n0.935111 0.289702 0.808036 As\n0.664861 0.686872 0.942244 O\n0.335139 0.313128 0.057756 O\n0.501522 0.649005 0.614081 O\n0.498478 0.350995 0.385919 O\n0.834478 0.870602 0.571682 O\n0.165522 0.129398 0.428318 O\n0.457206 0.985862 0.730462 O\n0.542794 0.014138 0.269538 O\n0.197805 0.666856 0.984789 O\n0.802195 0.333144 0.015211 O\n0.891213 0.541757 0.285952 O\n0.108787 0.458243 0.714048 O\n0.933704 0.934579 0.143815 O\n0.066296 0.065421 0.856185 O\n0.224338 0.716280 0.345993 O\n0.775662 0.283720 0.654007 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"As",
"O"
],
"chemical_system": "As-Ca-O",
"density": 3.4543816674438865,
"density_atomic": 0.06973105494599777,
"volume": 344.17950536653234,
"volume_molar": 8.636239283435138,
"formula_full": "Ca4 As4 O16",
"formula_reduced": "CaAsO4",
"formula_anonymous": "ABC4",
"energy": -157.66960992,
"energy_per_atom": -6.56956708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.67760992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.111000Z",
"spacegroup": 2
}
]
}