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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10192",
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"results": [
{
"id": "mp-1199595",
"created_at": "2022-09-04T14:40:55.204954Z",
"structure_string": "Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-5.172472 5.172472 8.103365\n5.172472 -5.172472 8.103365\n5.172472 5.172472 -8.103365\nMn Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.406897 0.667975 0.893342 Sn\n0.774633 0.513555 0.106658 Sn\n0.332025 0.225367 0.738922 Sn\n0.486445 0.593103 0.261078 Sn\n0.044542 0.791089 0.864292 H\n0.926796 0.180250 0.135708 H\n0.208911 0.073204 0.253454 H\n0.819750 0.955458 0.746546 H\n0.023569 0.822791 0.031354 H\n0.791436 0.992214 0.968646 H\n0.177209 0.208564 0.200778 H\n0.007786 0.976431 0.799222 H\n0.856706 0.773725 0.814197 H\n0.959527 0.042508 0.185803 H\n0.226275 0.040473 0.082981 H\n0.957492 0.143294 0.917019 H\n0.913426 0.135161 0.575221 H\n0.559940 0.338205 0.424779 H\n0.864839 0.440060 0.778265 H\n0.661795 0.086574 0.221735 H\n0.802311 0.177104 0.662168 H\n0.514936 0.140143 0.337832 H\n0.822896 0.485064 0.625207 H\n0.859857 0.197689 0.374793 H\n0.716135 0.024702 0.425178 H\n0.599524 0.290958 0.574822 H\n0.975298 0.400476 0.691433 H\n0.709042 0.283865 0.308567 H\n0.979876 0.833478 0.920988 C\n0.912489 0.058888 0.079012 C\n0.166522 0.087511 0.146399 C\n0.941112 0.020124 0.853601 C\n0.799429 0.137942 0.543938 C\n0.594004 0.255492 0.456062 C\n0.862058 0.405996 0.661488 C\n0.744508 0.200571 0.338512 C\n0.391612 0.770715 0.161461 Se\n0.609253 0.230150 0.838539 Se\n0.229285 0.390747 0.620897 Se\n0.769850 0.608388 0.379103 Se\n0.687172 0.687172 0.000000 Se\n0.312828 0.312828 0.000000 Se\n0.312583 0.847618 0.807269 Se\n0.040350 0.505314 0.192731 Se\n0.152382 0.959650 0.464964 Se\n0.494686 0.687417 0.535036 Se\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 49,
"nelements": 6,
"elements": [
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"Sn",
"H",
"C",
"Se",
"N"
],
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"density": 2.8103157444424074,
"density_atomic": 0.0565033751594813,
"volume": 867.2048326617136,
"volume_molar": 10.65801953069609,
"formula_full": "Mn1 Sn4 H24 C8 Se10 N2",
"formula_reduced": "MnSn4H24C8(Se5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -247.96217121000004,
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"band_gap": 0.9195,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.834000Z",
"spacegroup": 82
},
{
"id": "mp-1216937",
"created_at": "2022-09-04T14:40:55.218154Z",
"structure_string": "Ti4 Nb4 H4 O20\n1.0\n3.817738 0.000000 0.000000\n0.000000 6.581201 0.000000\n0.000000 0.000000 16.933684\nTi Nb H O\n4 4 4 20\ndirect\n0.250000 0.317882 0.966036 Ti\n0.250000 0.817882 0.533964 Ti\n0.750000 0.682118 0.033964 Ti\n0.750000 0.182118 0.466036 Ti\n0.250000 0.790782 0.877565 Nb\n0.250000 0.290782 0.622435 Nb\n0.750000 0.209218 0.122435 Nb\n0.750000 0.709218 0.377565 Nb\n0.250000 0.403942 0.812416 H\n0.250000 0.903942 0.687584 H\n0.750000 0.596058 0.187584 H\n0.750000 0.096058 0.312416 H\n0.250000 0.469880 0.867266 O\n0.250000 0.969880 0.632734 O\n0.750000 0.530120 0.132734 O\n0.750000 0.030120 0.367266 O\n0.250000 0.071794 0.923250 O\n0.250000 0.571794 0.576750 O\n0.750000 0.928206 0.076750 O\n0.750000 0.428206 0.423250 O\n0.250000 0.639611 0.007707 O\n0.250000 0.139611 0.492293 O\n0.750000 0.360389 0.992293 O\n0.750000 0.860389 0.507707 O\n0.250000 0.834748 0.774840 O\n0.250000 0.334748 0.725160 O\n0.750000 0.165252 0.225160 O\n0.750000 0.665252 0.274840 O\n0.250000 0.235213 0.086716 O\n0.250000 0.735213 0.413284 O\n0.750000 0.764787 0.913284 O\n0.750000 0.264787 0.586716 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"H",
"O"
],
"chemical_system": "H-Nb-O-Ti",
"density": 3.462306022752792,
"density_atomic": 0.075212019751682,
"volume": 425.4639099661244,
"volume_molar": 8.0068861066124,
"formula_full": "Ti4 Nb4 H4 O20",
"formula_reduced": "TiNbHO5",
"formula_anonymous": "ABCD5",
"energy": -276.21348520000004,
"energy_per_atom": -8.631671412500001,
"energy_above_hull": null,
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"band_gap": 2.8206,
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"total_magnetization": 0.0003471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.533000Z",
"spacegroup": 62
},
{
"id": "mp-1221526",
"created_at": "2022-09-04T14:40:55.222569Z",
"structure_string": "Na2 Ca1 Mn3 Si6 O18\n1.0\n-6.624580 0.000000 0.000000\n-0.090715 -7.204389 0.000000\n0.531931 1.422061 7.436099\nNa Ca Mn Si O\n2 1 3 6 18\ndirect\n0.128783 0.234523 0.920272 Na\n0.867630 0.754300 0.080652 Na\n0.647430 0.092491 0.350499 Ca\n0.361651 0.422969 0.651640 Mn\n0.627076 0.578175 0.351186 Mn\n0.351384 0.922282 0.646621 Mn\n0.160600 0.091818 0.286948 Si\n0.847076 0.903854 0.725324 Si\n0.139520 0.534510 0.288643 Si\n0.855583 0.471021 0.705047 Si\n0.353037 0.756753 0.044060 Si\n0.644841 0.243507 0.951394 Si\n0.145320 0.304091 0.233956 O\n0.872169 0.697683 0.780904 O\n0.442051 0.212605 0.814722 O\n0.558681 0.745665 0.176685 O\n0.266486 0.973923 0.102426 O\n0.783076 0.045022 0.914341 O\n0.187838 0.604819 0.095878 O\n0.790430 0.401678 0.889191 O\n0.949312 0.001698 0.300223 O\n0.069438 0.970417 0.685100 O\n0.382023 0.721305 0.826585 O\n0.609679 0.309086 0.162059 O\n0.919201 0.610355 0.346059 O\n0.064730 0.377125 0.648773 O\n0.647282 0.894718 0.579804 O\n0.329581 0.093795 0.457562 O\n0.663196 0.424028 0.548742 O\n0.334895 0.605783 0.434704 O\n",
"nsites": 30,
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"elements": [
"Na",
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-Na-O-Si",
"density": 3.3097671879727817,
"density_atomic": 0.08453189172245643,
"volume": 354.8956422092032,
"volume_molar": 7.124105041648064,
"formula_full": "Na2 Ca1 Mn3 Si6 O18",
"formula_reduced": "Na2CaMn3(SiO3)6",
"formula_anonymous": "AB2C3D6E18",
"energy": -239.41380953,
"energy_per_atom": -7.980460317666667,
"energy_above_hull": null,
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"band_gap": 0.0814000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.382000Z",
"spacegroup": 1
},
{
"id": "mp-1246683",
"created_at": "2022-09-04T14:40:55.524182Z",
"structure_string": "Mg2 Mn3 Ni1 S8\n1.0\n6.230225 0.005551 3.607929\n2.081987 5.873466 3.607908\n0.006624 0.004657 7.204387\nMg Mn Ni S\n2 3 1 8\ndirect\n0.876788 0.876684 0.876813 Mg\n0.123228 0.123322 0.123194 Mg\n0.499974 0.500023 0.999998 Mn\n0.999945 0.500023 0.499841 Mn\n0.500070 0.999937 0.500160 Mn\n0.499965 0.500025 0.499988 Ni\n0.738805 0.738771 0.738861 S\n0.265269 0.265704 0.706823 S\n0.265365 0.706854 0.265628 S\n0.706784 0.265637 0.265500 S\n0.734616 0.293145 0.734372 S\n0.293238 0.734355 0.734502 S\n0.261254 0.261177 0.261172 S\n0.734705 0.734338 0.293151 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Ni",
"S"
],
"chemical_system": "Mg-Mn-Ni-S",
"density": 3.333459174022398,
"density_atomic": 0.053163808201509906,
"volume": 263.33704212713616,
"volume_molar": 11.327519535797597,
"formula_full": "Mg2 Mn3 Ni1 S8",
"formula_reduced": "Mg2Mn3NiS8",
"formula_anonymous": "AB2C3D8",
"energy": -83.24721899000001,
"energy_per_atom": -5.946229927857144,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:00.933000Z",
"spacegroup": 166
},
{
"id": "mp-1178370",
"created_at": "2022-09-04T14:40:55.212183Z",
"structure_string": "Dy12 Ta4 O28\n1.0\n7.457052 0.000000 0.000000\n0.000000 7.587049 0.000000\n0.000000 0.000000 10.584094\nDy Ta O\n12 4 28\ndirect\n0.015845 0.797250 0.250000 Dy\n0.252432 0.968562 0.520796 Dy\n0.252432 0.968562 0.979204 Dy\n0.247568 0.468562 0.020796 Dy\n0.247568 0.468562 0.479204 Dy\n0.484155 0.297250 0.750000 Dy\n0.515845 0.702750 0.250000 Dy\n0.752432 0.531438 0.520796 Dy\n0.752432 0.531438 0.979204 Dy\n0.747568 0.031438 0.020796 Dy\n0.747568 0.031438 0.479204 Dy\n0.984155 0.202750 0.750000 Dy\n0.997890 0.750029 0.750000 Ta\n0.502110 0.250029 0.250000 Ta\n0.497890 0.749971 0.750000 Ta\n0.002110 0.249971 0.250000 Ta\n0.036734 0.046141 0.124812 O\n0.036734 0.046141 0.375188 O\n0.039669 0.588402 0.610632 O\n0.039669 0.588402 0.889368 O\n0.248778 0.334976 0.250000 O\n0.257660 0.733281 0.116038 O\n0.257660 0.733281 0.383962 O\n0.242340 0.233281 0.616038 O\n0.242340 0.233281 0.883962 O\n0.251222 0.834976 0.750000 O\n0.460331 0.088402 0.110632 O\n0.460331 0.088402 0.389368 O\n0.463266 0.546141 0.624812 O\n0.463266 0.546141 0.875188 O\n0.536734 0.453859 0.124812 O\n0.536734 0.453859 0.375188 O\n0.539669 0.911598 0.610632 O\n0.539669 0.911598 0.889368 O\n0.748778 0.165024 0.250000 O\n0.757660 0.766719 0.116038 O\n0.757660 0.766719 0.383962 O\n0.742340 0.266719 0.616038 O\n0.742340 0.266719 0.883962 O\n0.751222 0.665024 0.750000 O\n0.960331 0.411598 0.110632 O\n0.960331 0.411598 0.389368 O\n0.963266 0.953859 0.624812 O\n0.963266 0.953859 0.875188 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 598.8164864842745,
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"formula_full": "Dy12 Ta4 O28",
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"updated_at": "2021-11-28T01:34:58.005000Z",
"spacegroup": 62
},
{
"id": "mp-31414",
"created_at": "2022-09-04T14:40:55.212726Z",
"structure_string": "Dy2 Sn2 Au2\n1.0\n2.355724 -4.080233 0.000000\n2.355724 4.080233 0.000000\n0.000000 0.000000 7.457862\nDy Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.247830 Dy\n0.000000 0.000000 0.747830 Dy\n0.666667 0.333333 0.974548 Sn\n0.333333 0.666667 0.474548 Sn\n0.333333 0.666667 0.076122 Au\n0.666667 0.333333 0.576122 Au\n",
"nsites": 6,
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"elements": [
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"Au"
],
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"formula_full": "Dy2 Sn2 Au2",
"formula_reduced": "DySnAu",
"formula_anonymous": "ABC",
"energy": -28.68746748,
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"updated_at": "2021-11-28T01:35:00.339000Z",
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},
{
"id": "mp-1211205",
"created_at": "2022-09-04T14:40:55.243958Z",
"structure_string": "Mn2 Zn20 B16 Rh36\n1.0\n17.922671 0.000000 0.000000\n0.000000 17.922671 0.000000\n0.000000 0.000000 2.888340\nMn Zn B Rh\n2 20 16 36\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.550270 0.050270 0.000000 Zn\n0.449730 0.949730 0.000000 Zn\n0.050270 0.449730 0.000000 Zn\n0.949730 0.550270 0.000000 Zn\n0.031880 0.187430 0.000000 Zn\n0.968120 0.812570 0.000000 Zn\n0.187430 0.968120 0.000000 Zn\n0.531880 0.312570 0.000000 Zn\n0.812570 0.031880 0.000000 Zn\n0.468120 0.687430 0.000000 Zn\n0.687430 0.531880 0.000000 Zn\n0.312570 0.468120 0.000000 Zn\n0.209573 0.709573 0.000000 Zn\n0.790427 0.290427 0.000000 Zn\n0.709573 0.790427 0.000000 Zn\n0.290427 0.209573 0.000000 Zn\n0.668712 0.168712 0.000000 Zn\n0.331288 0.831288 0.000000 Zn\n0.168712 0.331288 0.000000 Zn\n0.831288 0.668712 0.000000 Zn\n0.334298 0.038912 0.000000 B\n0.665702 0.961088 0.000000 B\n0.038912 0.665702 0.000000 B\n0.834298 0.461088 0.000000 B\n0.961088 0.334298 0.000000 B\n0.165702 0.538912 0.000000 B\n0.538912 0.834298 0.000000 B\n0.461088 0.165702 0.000000 B\n0.167430 0.124822 0.000000 B\n0.832570 0.875178 0.000000 B\n0.124822 0.832570 0.000000 B\n0.667430 0.375178 0.000000 B\n0.875178 0.167430 0.000000 B\n0.332570 0.624822 0.000000 B\n0.624822 0.667430 0.000000 B\n0.375178 0.332570 0.000000 B\n0.255914 0.087968 0.500000 Rh\n0.744086 0.912032 0.500000 Rh\n0.087968 0.744086 0.500000 Rh\n0.755914 0.412032 0.500000 Rh\n0.912032 0.255914 0.500000 Rh\n0.244086 0.587968 0.500000 Rh\n0.587968 0.755914 0.500000 Rh\n0.412032 0.244086 0.500000 Rh\n0.047619 0.325960 0.500000 Rh\n0.952381 0.674040 0.500000 Rh\n0.325960 0.952381 0.500000 Rh\n0.547619 0.174040 0.500000 Rh\n0.674040 0.047619 0.500000 Rh\n0.452381 0.825960 0.500000 Rh\n0.825960 0.547619 0.500000 Rh\n0.174040 0.452381 0.500000 Rh\n0.160095 0.211404 0.500000 Rh\n0.839905 0.788596 0.500000 Rh\n0.211404 0.839905 0.500000 Rh\n0.660095 0.288596 0.500000 Rh\n0.788596 0.160095 0.500000 Rh\n0.339905 0.711404 0.500000 Rh\n0.711404 0.660095 0.500000 Rh\n0.288596 0.339905 0.500000 Rh\n0.099933 0.067549 0.500000 Rh\n0.900067 0.932451 0.500000 Rh\n0.067549 0.900067 0.500000 Rh\n0.599933 0.432451 0.500000 Rh\n0.932451 0.099933 0.500000 Rh\n0.400067 0.567549 0.500000 Rh\n0.567549 0.599933 0.500000 Rh\n0.432451 0.400067 0.500000 Rh\n0.082176 0.582176 0.500000 Rh\n0.917824 0.417824 0.500000 Rh\n0.582176 0.917824 0.500000 Rh\n0.417824 0.082176 0.500000 Rh\n",
"nsites": 74,
"nelements": 4,
"elements": [
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"Zn",
"B",
"Rh"
],
"chemical_system": "B-Mn-Rh-Zn",
"density": 9.477918252171017,
"density_atomic": 0.07975867666031237,
"volume": 927.7987436421714,
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"formula_full": "Mn2 Zn20 B16 Rh36",
"formula_reduced": "MnZn10(B4Rh9)2",
"formula_anonymous": "AB8C10D18",
"energy": -445.4210069900001,
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"spacegroup": 127
},
{
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