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=total_magnetization&page=11468",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11466",
"results": [
{
"id": "mp-1216036",
"created_at": "2022-09-04T14:39:27.115730Z",
"structure_string": "Zn6 Co8 Sb4 O24\n1.0\n6.230247 0.000000 0.000000\n-0.353929 8.675755 0.000000\n-2.892154 -4.308603 9.124913\nZn Co Sb O\n6 8 4 24\ndirect\n0.882468 0.799416 0.819714 Zn\n0.554822 0.454349 0.164650 Zn\n0.221894 0.141424 0.496913 Zn\n0.445178 0.545651 0.835350 Zn\n0.117532 0.200584 0.180286 Zn\n0.778106 0.858576 0.503087 Zn\n0.666653 0.170463 0.334180 Co\n0.333347 0.829537 0.665820 Co\n0.828015 0.326316 0.655091 Co\n0.500000 0.000000 0.000000 Co\n0.171985 0.673684 0.344909 Co\n0.658530 0.152485 0.823526 Co\n0.341470 0.847515 0.176474 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Sb\n0.167112 0.158143 0.826539 Sb\n0.832888 0.841857 0.173461 Sb\n0.500000 0.500000 0.500000 Sb\n0.474136 0.239103 0.978851 O\n0.143660 0.903936 0.318283 O\n0.809160 0.568726 0.652562 O\n0.324360 0.090214 0.676284 O\n0.992983 0.740562 0.010951 O\n0.658782 0.423250 0.346401 O\n0.634949 0.927415 0.832985 O\n0.295128 0.591457 0.159969 O\n0.969137 0.263141 0.496526 O\n0.168010 0.934317 0.836520 O\n0.840618 0.589883 0.156796 O\n0.502188 0.267248 0.498340 O\n0.856340 0.096064 0.681717 O\n0.525864 0.760897 0.021149 O\n0.190840 0.431274 0.347438 O\n0.007017 0.259438 0.989049 O\n0.675640 0.909786 0.323716 O\n0.341218 0.576750 0.653599 O\n0.704872 0.408543 0.840031 O\n0.365051 0.072585 0.167015 O\n0.030863 0.736859 0.503474 O\n0.159382 0.410117 0.843204 O\n0.831990 0.065683 0.163480 O\n0.497812 0.732752 0.501660 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Zn",
"density": 5.841085626859365,
"density_atomic": 0.08515458054185815,
"volume": 493.2206785911498,
"volume_molar": 7.072010362425292,
"formula_full": "Zn6 Co8 Sb4 O24",
"formula_reduced": "Zn3Co4(SbO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -270.03364349,
"energy_per_atom": -6.429372464047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.44164349,
"band_gap": 0.3470999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.00007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.489000Z",
"spacegroup": 2
},
{
"id": "mp-777489",
"created_at": "2022-09-04T14:44:01.324036Z",
"structure_string": "Li6 Fe6 F18\n1.0\n4.944162 -7.296724 0.000000\n4.944162 7.296724 0.000000\n-5.824534 0.000000 6.615264\nLi Fe F\n6 6 18\ndirect\n0.914472 0.057214 0.721794 Li\n0.942786 0.278206 0.085528 Li\n0.278206 0.085528 0.942786 Li\n0.721794 0.914472 0.057214 Li\n0.057214 0.721794 0.914472 Li\n0.085528 0.942786 0.278206 Li\n0.989803 0.304699 0.479606 Fe\n0.520394 0.010197 0.695301 Fe\n0.695301 0.520394 0.010197 Fe\n0.304699 0.479606 0.989803 Fe\n0.479606 0.989803 0.304699 Fe\n0.010197 0.695301 0.520394 Fe\n0.988094 0.882906 0.711793 F\n0.680759 0.086647 0.245354 F\n0.117094 0.288207 0.011906 F\n0.657974 0.998375 0.540573 F\n0.001625 0.459427 0.342026 F\n0.754646 0.319241 0.913353 F\n0.913353 0.754646 0.319241 F\n0.288207 0.011906 0.117094 F\n0.459427 0.342026 0.001625 F\n0.540573 0.657974 0.998375 F\n0.711793 0.988094 0.882906 F\n0.086647 0.245354 0.680759 F\n0.245354 0.680759 0.086647 F\n0.998375 0.540573 0.657974 F\n0.342026 0.001625 0.459427 F\n0.882906 0.711793 0.988094 F\n0.319241 0.913353 0.754646 F\n0.011906 0.117094 0.288207 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.500295011604103,
"density_atomic": 0.06285263171448707,
"volume": 477.3069827255176,
"volume_molar": 9.581366119013186,
"formula_full": "Li6 Fe6 F18",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -178.55699155,
"energy_per_atom": -5.951899718333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.70499155,
"band_gap": 2.6593,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.222000Z",
"spacegroup": 148
},
{
"id": "mp-777549",
"created_at": "2022-09-04T14:40:03.675367Z",
"structure_string": "Li40 Co8 H8 O32\n1.0\n8.808572 0.000000 0.000000\n0.000000 8.945093 0.000000\n0.000000 0.000000 10.698230\nLi Co H O\n40 8 8 32\ndirect\n0.972175 0.583939 0.200449 Li\n0.972175 0.916061 0.200449 Li\n0.077323 0.435227 0.427227 Li\n0.077323 0.064773 0.427227 Li\n0.076257 0.750000 0.438436 Li\n0.120702 0.250000 0.982039 Li\n0.113318 0.568649 0.985739 Li\n0.113318 0.931351 0.985739 Li\n0.207002 0.582588 0.643142 Li\n0.207002 0.917412 0.643142 Li\n0.292998 0.082588 0.143142 Li\n0.292998 0.417412 0.143142 Li\n0.386682 0.068649 0.485739 Li\n0.386682 0.431351 0.485739 Li\n0.379298 0.750000 0.482039 Li\n0.423743 0.250000 0.938436 Li\n0.422677 0.564773 0.927227 Li\n0.422677 0.935227 0.927227 Li\n0.527825 0.083939 0.700449 Li\n0.527825 0.416061 0.700449 Li\n0.472175 0.583939 0.299551 Li\n0.472175 0.916061 0.299551 Li\n0.577323 0.064773 0.072773 Li\n0.577323 0.435227 0.072773 Li\n0.576257 0.750000 0.061564 Li\n0.620702 0.250000 0.517961 Li\n0.613318 0.568649 0.514261 Li\n0.613318 0.931351 0.514261 Li\n0.707002 0.582588 0.856858 Li\n0.707002 0.917412 0.856858 Li\n0.792998 0.082588 0.356858 Li\n0.792998 0.417412 0.356858 Li\n0.886682 0.068649 0.014261 Li\n0.886682 0.431351 0.014261 Li\n0.879298 0.750000 0.017961 Li\n0.923743 0.250000 0.561564 Li\n0.922677 0.935227 0.572773 Li\n0.922677 0.564773 0.572773 Li\n0.027825 0.083939 0.799551 Li\n0.027825 0.416061 0.799551 Li\n0.019777 0.250000 0.218461 Co\n0.213943 0.250000 0.620237 Co\n0.286057 0.750000 0.120237 Co\n0.480223 0.750000 0.718461 Co\n0.519777 0.250000 0.281539 Co\n0.713943 0.250000 0.879763 Co\n0.786057 0.750000 0.379763 Co\n0.980223 0.750000 0.781539 Co\n0.209703 0.904204 0.311112 H\n0.209703 0.595796 0.311112 H\n0.290297 0.095796 0.811112 H\n0.290297 0.404204 0.811112 H\n0.709703 0.595796 0.188888 H\n0.709703 0.904204 0.188888 H\n0.790297 0.095796 0.688888 H\n0.790297 0.404204 0.688888 H\n0.059735 0.750000 0.624205 O\n0.074277 0.086494 0.117854 O\n0.074277 0.413506 0.117854 O\n0.076409 0.411198 0.616302 O\n0.076409 0.088802 0.616302 O\n0.080725 0.750000 0.109177 O\n0.241527 0.072406 0.891322 O\n0.241527 0.427594 0.891322 O\n0.258473 0.572406 0.391322 O\n0.258473 0.927594 0.391322 O\n0.419275 0.250000 0.609177 O\n0.423591 0.588802 0.116302 O\n0.423591 0.911198 0.116302 O\n0.425723 0.586494 0.617854 O\n0.425723 0.913506 0.617854 O\n0.440265 0.250000 0.124205 O\n0.559735 0.750000 0.875795 O\n0.574277 0.086494 0.382146 O\n0.574277 0.413506 0.382146 O\n0.576409 0.088802 0.883698 O\n0.576409 0.411198 0.883698 O\n0.580725 0.750000 0.390823 O\n0.741527 0.072406 0.608678 O\n0.741527 0.427594 0.608678 O\n0.758473 0.572406 0.108678 O\n0.758473 0.927594 0.108678 O\n0.919275 0.250000 0.890823 O\n0.923591 0.911198 0.383698 O\n0.923591 0.588802 0.383698 O\n0.925723 0.913506 0.882146 O\n0.925723 0.586494 0.882146 O\n0.940265 0.250000 0.375795 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Co",
"H",
"O"
],
"chemical_system": "Co-H-Li-O",
"density": 2.5001134198383563,
"density_atomic": 0.10439516208426423,
"volume": 842.9509399005424,
"volume_molar": 5.768601379381098,
"formula_full": "Li40 Co8 H8 O32",
"formula_reduced": "Li5CoHO4",
"formula_anonymous": "ABC4D5",
"energy": -477.73471638,
"energy_per_atom": -5.428803595227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.64671638,
"band_gap": 1.9803,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.000072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.269000Z",
"spacegroup": 62
},
{
"id": "mp-758373",
"created_at": "2022-09-04T14:40:04.288482Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.052777 0.000000 0.000000\n0.000000 10.083164 0.000000\n0.000000 0.000000 13.660161\nLi Co P O\n8 8 8 32\ndirect\n0.058621 0.032062 0.248609 Li\n0.550385 0.217584 0.997303 Li\n0.550385 0.282416 0.497303 Li\n0.058621 0.467938 0.748609 Li\n0.941379 0.532062 0.248609 Li\n0.449615 0.717584 0.997303 Li\n0.449615 0.782416 0.497303 Li\n0.941379 0.967938 0.748609 Li\n0.931327 0.030302 0.499209 Co\n0.552485 0.219247 0.248088 Co\n0.552485 0.280753 0.748088 Co\n0.931327 0.469698 0.999209 Co\n0.068673 0.530302 0.499209 Co\n0.447515 0.719247 0.248088 Co\n0.447515 0.780753 0.748088 Co\n0.068673 0.969698 0.999209 Co\n0.437787 0.030464 0.623902 P\n0.054602 0.217131 0.872490 P\n0.054602 0.282869 0.372490 P\n0.437787 0.469536 0.123902 P\n0.562213 0.530464 0.623902 P\n0.945398 0.717131 0.872490 P\n0.945398 0.782869 0.372490 P\n0.562213 0.969536 0.123902 P\n0.865035 0.999481 0.121653 O\n0.562972 0.969816 0.530133 O\n0.443293 0.032956 0.217718 O\n0.996398 0.065596 0.873999 O\n0.494560 0.181763 0.624951 O\n0.926425 0.222292 0.465880 O\n0.936337 0.280336 0.778446 O\n0.357156 0.244974 0.872018 O\n0.357156 0.255026 0.372018 O\n0.936337 0.219664 0.278446 O\n0.926425 0.277708 0.965880 O\n0.494560 0.318237 0.124951 O\n0.996398 0.434404 0.373999 O\n0.443293 0.467044 0.717718 O\n0.562972 0.530184 0.030133 O\n0.865035 0.500519 0.621653 O\n0.134965 0.499481 0.121653 O\n0.437028 0.469816 0.530133 O\n0.556707 0.532956 0.217718 O\n0.003602 0.565596 0.873999 O\n0.505440 0.681763 0.624951 O\n0.073575 0.722292 0.465880 O\n0.063663 0.780336 0.778446 O\n0.642844 0.744974 0.872018 O\n0.642844 0.755026 0.372018 O\n0.063663 0.719664 0.278446 O\n0.073575 0.777708 0.965880 O\n0.505440 0.818237 0.124951 O\n0.003602 0.934404 0.373999 O\n0.556707 0.967044 0.717718 O\n0.437028 0.030184 0.030133 O\n0.134965 0.000519 0.621653 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.070190850078563,
"density_atomic": 0.08046467224418655,
"volume": 695.9575977648491,
"volume_molar": 7.484204672734611,
"formula_full": "Li8 Co8 P8 O32",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -408.31821957,
"energy_per_atom": -7.291396778035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.23021957,
"band_gap": 3.1530000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.476000Z",
"spacegroup": 29
},
{
"id": "mp-1198070",
"created_at": "2022-09-04T14:45:39.099634Z",
"structure_string": "Ni12 Te8 Mo4 O40\n1.0\n5.021440 0.000000 0.000000\n0.000000 10.335440 0.000000\n0.000000 0.000000 17.946440\nNi Te Mo O\n12 8 4 40\ndirect\n0.249273 0.389330 0.217028 Ni\n0.250727 0.610670 0.717028 Ni\n0.749273 0.110670 0.782972 Ni\n0.750727 0.889330 0.282972 Ni\n0.751800 0.536381 0.271340 Ni\n0.748200 0.463619 0.771340 Ni\n0.251800 0.963619 0.728660 Ni\n0.248200 0.036381 0.228660 Ni\n0.202959 0.217017 0.066404 Ni\n0.297041 0.782983 0.566404 Ni\n0.702959 0.282983 0.933596 Ni\n0.797041 0.717017 0.433596 Ni\n0.191847 0.719280 0.185371 Te\n0.308153 0.280720 0.685371 Te\n0.691847 0.780720 0.814629 Te\n0.808153 0.219280 0.314629 Te\n0.694500 0.463909 0.083991 Te\n0.805500 0.536091 0.583991 Te\n0.194500 0.036091 0.916009 Te\n0.305500 0.963909 0.416009 Te\n0.293560 0.484809 0.398560 Mo\n0.206440 0.515191 0.898560 Mo\n0.793560 0.015191 0.601440 Mo\n0.706440 0.984809 0.101440 Mo\n0.426871 0.854988 0.215435 O\n0.073129 0.145012 0.715435 O\n0.926871 0.645012 0.784565 O\n0.573129 0.354988 0.284565 O\n0.952893 0.711347 0.269084 O\n0.547107 0.288653 0.769084 O\n0.452893 0.788653 0.730916 O\n0.047107 0.211347 0.230916 O\n0.422057 0.577736 0.209201 O\n0.077943 0.422264 0.709201 O\n0.922057 0.922264 0.790799 O\n0.577943 0.077736 0.290799 O\n0.427253 0.347982 0.118669 O\n0.072747 0.652018 0.618669 O\n0.927253 0.152018 0.881331 O\n0.572747 0.847982 0.381331 O\n0.919694 0.477483 0.169983 O\n0.580306 0.522517 0.669983 O\n0.419695 0.022517 0.830017 O\n0.080306 0.977483 0.330017 O\n0.902019 0.339463 0.030235 O\n0.597981 0.660537 0.530235 O\n0.402019 0.160537 0.969765 O\n0.097981 0.839463 0.469765 O\n0.077674 0.440005 0.318937 O\n0.422326 0.559995 0.818937 O\n0.577674 0.059995 0.681063 O\n0.922326 0.940005 0.181063 O\n0.069827 0.576861 0.456317 O\n0.430173 0.423139 0.956317 O\n0.569827 0.923139 0.543683 O\n0.930173 0.076861 0.043683 O\n0.584018 0.583246 0.373291 O\n0.915982 0.416754 0.873291 O\n0.084018 0.916754 0.626709 O\n0.415982 0.083246 0.126709 O\n0.386128 0.349671 0.449934 O\n0.113872 0.650329 0.949934 O\n0.886128 0.150329 0.550066 O\n0.613872 0.849671 0.050066 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ni",
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-Ni-O-Te",
"density": 4.90078504705274,
"density_atomic": 0.06871387092537719,
"volume": 931.3985537141923,
"volume_molar": 8.764083115823885,
"formula_full": "Ni12 Te8 Mo4 O40",
"formula_reduced": "Ni3Te2MoO10",
"formula_anonymous": "AB2C3D10",
"energy": -435.05619496,
"energy_per_atom": -6.79775304625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.27619496,
"band_gap": 2.9872,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.151000Z",
"spacegroup": 19
},
{
"id": "mp-764593",
"created_at": "2022-09-04T14:39:16.854568Z",
"structure_string": "Li6 Fe6 O2 F14\n1.0\n3.038214 5.387548 0.000000\n-3.038214 5.387548 0.000000\n0.000000 3.627327 10.118077\nLi Fe O F\n6 6 2 14\ndirect\n0.992349 0.504769 0.000296 Li\n0.563318 0.556706 0.310242 Li\n0.643501 0.115875 0.129370 Li\n0.115875 0.643501 0.629370 Li\n0.504769 0.992349 0.500296 Li\n0.556706 0.563318 0.810242 Li\n0.303436 0.809187 0.067141 Fe\n0.060278 0.575534 0.305713 Fe\n0.060266 0.053901 0.308090 Fe\n0.053901 0.060266 0.808090 Fe\n0.575534 0.060279 0.805713 Fe\n0.809187 0.303436 0.567141 Fe\n0.973333 0.911536 0.189041 O\n0.911536 0.973333 0.689041 O\n0.205304 0.679825 0.430543 F\n0.436507 0.920264 0.198454 F\n0.697348 0.653367 0.442124 F\n0.179003 0.206039 0.424940 F\n0.449530 0.438895 0.194280 F\n0.931193 0.431639 0.196623 F\n0.699257 0.197840 0.428146 F\n0.197840 0.699257 0.928146 F\n0.431639 0.931193 0.696623 F\n0.206039 0.179003 0.924940 F\n0.653367 0.697348 0.942124 F\n0.438895 0.449530 0.694280 F\n0.920264 0.436507 0.698454 F\n0.679825 0.205304 0.930543 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.3823415096885205,
"density_atomic": 0.08453188283718555,
"volume": 331.23596754528705,
"volume_molar": 7.124105790473251,
"formula_full": "Li6 Fe6 O2 F14",
"formula_reduced": "Li3Fe3OF7",
"formula_anonymous": "AB3C3D7",
"energy": -172.70160224,
"energy_per_atom": -6.167914365714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.32360224,
"band_gap": 3.5612000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.392000Z",
"spacegroup": 9
},
{
"id": "mp-33537",
"created_at": "2022-09-04T14:48:15.993014Z",
"structure_string": "Fe4 Mo2 O8\n1.0\n5.388597 -0.070825 3.043685\n1.729424 5.104025 3.043685\n0.000000 0.000000 6.087371\nFe Mo O\n4 2 8\ndirect\n0.007531 0.007531 0.992469 Fe\n0.242469 0.242469 0.257531 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.376356 0.376356 0.379337 O\n0.376356 0.376356 0.867951 O\n0.379617 0.868633 0.375875 O\n0.868633 0.379617 0.375875 O\n0.381367 0.870383 0.874125 O\n0.870383 0.381367 0.874125 O\n0.873644 0.873644 0.382049 O\n0.873644 0.873644 0.870663 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 5.364199144760843,
"density_atomic": 0.08324917507613175,
"volume": 168.1698345622877,
"volume_molar": 7.233874395142925,
"formula_full": "Fe4 Mo2 O8",
"formula_reduced": "Fe2MoO4",
"formula_anonymous": "AB2C4",
"energy": -118.04118559,
"energy_per_atom": -8.431513256428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.11718559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.873000Z",
"spacegroup": 74
},
{
"id": "mp-542299",
"created_at": "2022-09-04T14:41:35.647291Z",
"structure_string": "Rb8 Co8 O12\n1.0\n6.181825 0.000000 0.000000\n0.000000 7.917388 0.000000\n0.000000 0.000000 12.038137\nRb Co O\n8 8 12\ndirect\n0.250000 0.005392 0.379418 Rb\n0.750000 0.994608 0.620582 Rb\n0.750000 0.505392 0.120582 Rb\n0.250000 0.494608 0.879418 Rb\n0.250000 0.875540 0.058067 Rb\n0.750000 0.124460 0.941933 Rb\n0.750000 0.375540 0.441933 Rb\n0.250000 0.624460 0.558067 Rb\n0.250000 0.589727 0.264988 Co\n0.750000 0.410273 0.735012 Co\n0.750000 0.089727 0.235012 Co\n0.250000 0.910273 0.764988 Co\n0.250000 0.275129 0.151655 Co\n0.750000 0.724871 0.848345 Co\n0.750000 0.775129 0.348345 Co\n0.250000 0.224871 0.651655 Co\n0.250000 0.515236 0.120452 O\n0.750000 0.484764 0.879548 O\n0.750000 0.015236 0.379548 O\n0.250000 0.984764 0.620452 O\n0.992179 0.160295 0.150421 O\n0.492179 0.839705 0.849579 O\n0.007821 0.660295 0.349579 O\n0.507821 0.339705 0.650421 O\n0.007821 0.839705 0.849579 O\n0.507821 0.160295 0.150421 O\n0.992179 0.339705 0.650421 O\n0.492179 0.660295 0.349579 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.796850524471633,
"density_atomic": 0.04752259141440745,
"volume": 589.1934586612468,
"volume_molar": 12.67216408189025,
"formula_full": "Rb8 Co8 O12",
"formula_reduced": "Rb2Co2O3",
"formula_anonymous": "A2B2C3",
"energy": -161.39885524,
"energy_per_atom": -5.76424483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.05085524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.607000Z",
"spacegroup": 62
},
{
"id": "mp-1222957",
"created_at": "2022-09-04T14:47:33.096861Z",
"structure_string": "Li4 Fe6 O8\n1.0\n-4.518032 0.097102 -4.330874\n4.615134 -4.615134 0.000000\n-4.420930 -4.420930 0.000000\nLi Fe O\n4 6 8\ndirect\n0.323286 0.161643 0.088357 Li\n0.676714 0.838357 0.911643 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.025125 0.784066 0.237438 O\n0.025125 0.241059 0.237438 O\n0.518829 0.259415 0.728814 O\n0.518829 0.259415 0.252357 O\n0.974875 0.215934 0.762562 O\n0.974875 0.758941 0.762562 O\n0.481171 0.740585 0.271186 O\n0.481171 0.740585 0.747643 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.6118586797229275,
"density_atomic": 0.10185186997719518,
"volume": 176.7272412772611,
"volume_molar": 5.912646239434159,
"formula_full": "Li4 Fe6 O8",
"formula_reduced": "Li2Fe3O4",
"formula_anonymous": "A2B3C4",
"energy": -124.10919186,
"energy_per_atom": -6.894955103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.07719186,
"band_gap": 1.9365,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.977000Z",
"spacegroup": 74
},
{
"id": "mp-780405",
"created_at": "2022-09-04T14:39:14.855403Z",
"structure_string": "Fe5 P6 W1 O24\n1.0\n8.581062 -0.090507 -0.063884\n4.337761 -7.549542 -0.000002\n4.337759 -2.528590 -7.113496\nFe P W O\n5 6 1 24\ndirect\n0.016339 0.994554 0.994554 Fe\n0.070687 0.643105 0.643105 Fe\n0.501878 0.499374 0.499374 Fe\n0.434262 0.855247 0.855247 Fe\n0.928713 0.357095 0.357095 Fe\n0.243753 0.253804 0.547304 P\n0.243753 0.955140 0.253804 P\n0.243753 0.547304 0.955140 P\n0.749571 0.461801 0.043328 P\n0.749571 0.043328 0.745300 P\n0.749571 0.745300 0.461801 P\n0.573209 0.142264 0.142264 W\n0.067559 0.111187 0.320611 O\n0.067559 0.500643 0.111187 O\n0.067559 0.320611 0.500643 O\n0.228905 0.091002 0.738537 O\n0.431428 0.180347 0.387924 O\n0.276120 0.410093 0.552758 O\n0.228905 0.941556 0.091002 O\n0.276120 0.761029 0.410093 O\n0.566579 0.611536 0.002652 O\n0.276120 0.552758 0.761029 O\n0.766961 0.259744 0.063954 O\n0.566579 0.002652 0.819232 O\n0.431428 0.000301 0.180347 O\n0.228905 0.738537 0.941556 O\n0.728098 0.440713 0.240050 O\n0.431428 0.387924 0.000301 O\n0.728098 0.240050 0.591138 O\n0.766961 0.063954 0.909342 O\n0.728098 0.591138 0.440713 O\n0.566579 0.819232 0.611536 O\n0.766961 0.909342 0.259744 O\n0.932662 0.689096 0.492976 O\n0.932662 0.492976 0.885266 O\n0.932662 0.885266 0.689096 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Fe",
"P",
"W",
"O"
],
"chemical_system": "Fe-O-P-W",
"density": 3.7559600689615986,
"density_atomic": 0.07883498026972494,
"volume": 456.6500794042199,
"volume_molar": 7.638919600659414,
"formula_full": "Fe5 P6 W1 O24",
"formula_reduced": "Fe5P6WO24",
"formula_anonymous": "AB5C6D24",
"energy": -291.45034323000004,
"energy_per_atom": -8.095842867500002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.24434323,
"band_gap": 2.3386,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.330000Z",
"spacegroup": 146
},
{
"id": "mp-532119",
"created_at": "2022-09-04T14:40:05.066006Z",
"structure_string": "Mg8 Co16 O32\n1.0\n2.901149 5.038414 0.000000\n-2.901149 5.038414 0.000000\n0.000000 3.501328 18.941416\nMg Co O\n8 16 32\ndirect\n0.849847 0.849847 0.970262 Mg\n0.376030 0.376030 0.874901 Mg\n0.600999 0.600999 0.718500 Mg\n0.127117 0.127117 0.625368 Mg\n0.874772 0.874772 0.375351 Mg\n0.999645 0.999645 0.501233 Mg\n0.624248 0.624248 0.124714 Mg\n0.749773 0.749773 0.249588 Mg\n0.375726 0.870555 0.875373 Co\n0.250104 0.250104 0.749014 Co\n0.870555 0.375726 0.875373 Co\n0.350306 0.350306 0.466365 Co\n0.128023 0.621022 0.625628 Co\n0.900780 0.900780 0.780128 Co\n0.098993 0.098993 0.217827 Co\n0.621022 0.128023 0.625628 Co\n0.874795 0.375213 0.375166 Co\n0.650468 0.650468 0.533411 Co\n0.375213 0.874795 0.375166 Co\n0.125227 0.624790 0.124564 Co\n0.624790 0.125227 0.124564 Co\n0.399600 0.399600 0.283395 Co\n0.500930 0.500930 0.998089 Co\n0.150410 0.150410 0.030967 Co\n0.680333 0.225694 0.936064 O\n0.568542 0.568542 0.821790 O\n0.225694 0.680333 0.936064 O\n0.671950 0.671950 0.934181 O\n0.074132 0.074132 0.815044 O\n0.428535 0.978731 0.686623 O\n0.534057 0.064027 0.812710 O\n0.320393 0.320393 0.567696 O\n0.978731 0.428535 0.686623 O\n0.180598 0.180598 0.931172 O\n0.421399 0.421399 0.684427 O\n0.064027 0.534057 0.812710 O\n0.190572 0.708548 0.433818 O\n0.815892 0.815892 0.569801 O\n0.294397 0.808927 0.567484 O\n0.069587 0.069587 0.318607 O\n0.708548 0.190572 0.433818 O\n0.928842 0.928842 0.680654 O\n0.182114 0.182114 0.431287 O\n0.808927 0.294397 0.567484 O\n0.567586 0.567586 0.318815 O\n0.943722 0.454968 0.183028 O\n0.041887 0.559925 0.316279 O\n0.816449 0.816449 0.073065 O\n0.454968 0.943722 0.183028 O\n0.680380 0.680380 0.431437 O\n0.933790 0.933790 0.180606 O\n0.559925 0.041887 0.316279 O\n0.325065 0.325065 0.064392 O\n0.783989 0.314219 0.061573 O\n0.432294 0.432294 0.181296 O\n0.314219 0.783989 0.061573 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 4.946022702576653,
"density_atomic": 0.10113039526048923,
"volume": 553.740543144883,
"volume_molar": 5.954827670245247,
"formula_full": "Mg8 Co16 O32",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -384.13925182,
"energy_per_atom": -6.859629496785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.94725182,
"band_gap": 0.5867999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.627000Z",
"spacegroup": 8
},
{
"id": "mp-1199970",
"created_at": "2022-09-04T14:39:45.304869Z",
"structure_string": "K4 Fe4 Cu4 P8 O32\n1.0\n10.056250 0.000000 0.000000\n0.000000 8.100548 0.000000\n0.000000 4.100193 8.243712\nK Fe Cu P O\n4 4 4 8 32\ndirect\n0.365691 0.657503 0.425164 K\n0.134309 0.657503 0.925164 K\n0.634309 0.342497 0.574836 K\n0.865691 0.342497 0.074836 K\n0.625600 0.728500 0.756901 Fe\n0.874400 0.728500 0.256901 Fe\n0.374400 0.271500 0.243099 Fe\n0.125600 0.271500 0.743099 Fe\n0.620353 0.079515 0.052618 Cu\n0.879647 0.079515 0.552618 Cu\n0.379647 0.920485 0.947382 Cu\n0.120353 0.920485 0.447382 Cu\n0.659671 0.012455 0.359096 P\n0.840329 0.012455 0.859096 P\n0.340329 0.987545 0.640904 P\n0.159671 0.987545 0.140904 P\n0.412534 0.380545 0.851729 P\n0.087466 0.380545 0.351729 P\n0.587466 0.619455 0.148271 P\n0.912534 0.619455 0.648271 P\n0.764167 0.156750 0.892900 O\n0.735833 0.156750 0.392900 O\n0.235833 0.843250 0.107100 O\n0.264167 0.843250 0.607100 O\n0.746739 0.956903 0.244212 O\n0.753261 0.956903 0.744212 O\n0.253261 0.043097 0.755788 O\n0.246739 0.043097 0.255788 O\n0.537967 0.108619 0.243900 O\n0.962033 0.108619 0.743900 O\n0.462033 0.891381 0.756100 O\n0.037967 0.891381 0.256100 O\n0.614168 0.844946 0.511717 O\n0.885832 0.844946 0.011717 O\n0.385832 0.155054 0.488283 O\n0.114168 0.155054 0.988283 O\n0.368440 0.399103 0.003918 O\n0.131560 0.399103 0.503918 O\n0.631560 0.600897 0.996082 O\n0.868440 0.600897 0.496082 O\n0.292324 0.401583 0.740332 O\n0.207676 0.401583 0.240332 O\n0.707676 0.598417 0.259668 O\n0.792324 0.598417 0.759668 O\n0.513216 0.530767 0.746864 O\n0.986784 0.530767 0.246864 O\n0.486784 0.469233 0.253136 O\n0.013216 0.469233 0.753136 O\n0.476845 0.187359 0.897847 O\n0.023155 0.187359 0.397847 O\n0.523155 0.812641 0.102153 O\n0.976845 0.812641 0.602153 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-K-O-P",
"density": 3.4463063502075144,
"density_atomic": 0.0774337106719697,
"volume": 671.5421429341824,
"volume_molar": 7.777156367349395,
"formula_full": "K4 Fe4 Cu4 P8 O32",
"formula_reduced": "KFeCu(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -375.23026014,
"energy_per_atom": -7.215966541153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.22226014,
"band_gap": 0.6213000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.623000Z",
"spacegroup": 14
}
]
}