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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=83",
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{
"id": "oqmd-824668",
"created_at": "2022-09-04T15:22:46.751965Z",
"updated_at": "2022-09-04T15:22:46.751995Z",
"structure_string": "Ca1 Co2 F6\n1.0\n3.828860 0.015960 -0.029020\n0.510153 4.915625 0.047905\n1.652996 1.106910 6.020521\nCa Co F\n1 2 6\ndirect\n0.756289 0.445815 0.342839 Ca\n0.376554 0.746297 0.848575 Co\n0.082183 0.164043 0.858040 Co\n0.307740 0.618625 0.162161 F\n0.928773 0.092426 0.167797 F\n0.197119 0.281580 0.539143 F\n0.555250 0.763963 0.546552 F\n0.604746 0.122300 0.830147 F\n0.913778 0.584391 0.881082 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"density": 3.9861335817863073,
"density_atomic": 0.079447540522437,
"volume": 113.28229849303246,
"volume_molar": 7.580021634904193,
"formula_full": "Ca1 Co2 F6",
"formula_reduced": "CaCo2F6",
"formula_anonymous": "AB2C6",
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"spacegroup": 1
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{
"id": "oqmd-827651",
"created_at": "2022-09-04T15:22:47.282911Z",
"updated_at": "2022-09-04T15:22:47.282942Z",
"structure_string": "Ca4 Mg4 Zn4\n1.0\n5.795095 -0.107821 -0.021383\n-2.991594 4.891489 0.180779\n-0.038226 0.361468 10.334062\nCa Mg Zn\n4 4 4\ndirect\n0.622956 0.274335 0.086563 Ca\n0.291113 0.596244 0.123925 Ca\n0.526392 0.450003 0.410361 Ca\n0.545632 0.109490 0.720737 Ca\n0.858740 0.132620 0.398352 Mg\n0.200018 0.784158 0.411527 Mg\n0.901853 0.826672 0.647142 Mg\n0.000179 0.040021 0.931364 Mg\n0.964378 0.903929 0.195010 Zn\n0.190317 0.448988 0.641609 Zn\n0.500986 0.566026 0.852132 Zn\n0.039171 0.581397 0.858463 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.980525917427325,
"density_atomic": 0.04148748756420656,
"volume": 289.24383481715176,
"volume_molar": 14.515559060258973,
"formula_full": "Ca4 Mg4 Zn4",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.117513127222223,
"spacegroup": 1
},
{
"id": "oqmd-824669",
"created_at": "2022-09-04T15:22:46.783810Z",
"updated_at": "2022-09-04T15:22:46.783827Z",
"structure_string": "Ca1 Co2 F6\n1.0\n3.811278 -0.076448 0.009310\n-1.089708 5.931788 0.063689\n-0.257807 -2.074469 4.664278\nCa Co F\n1 2 6\ndirect\n0.410247 0.187091 0.285876 Ca\n0.722967 0.682783 0.027643 Co\n0.793040 0.873279 0.725535 Co\n0.918551 0.198692 0.032724 F\n0.239459 0.739487 0.102553 F\n0.678811 0.573642 0.379756 F\n0.850329 0.014021 0.392863 F\n0.302189 0.900560 0.714143 F\n0.516807 0.372673 0.752458 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Co",
"F"
],
"chemical_system": "Ca-Co-F",
"density": 4.276117281658666,
"density_atomic": 0.08522719925031415,
"volume": 105.60009104096925,
"volume_molar": 7.06598458352813,
"formula_full": "Ca1 Co2 F6",
"formula_reduced": "CaCo2F6",
"formula_anonymous": "AB2C6",
"formation_energy": -2.5679188160874,
"spacegroup": 1
},
{
"id": "oqmd-827649",
"created_at": "2022-09-04T15:22:46.794550Z",
"updated_at": "2022-09-04T15:22:46.794576Z",
"structure_string": "Ca4 Mg4 Zn4\n1.0\n5.519031 -0.106456 -0.004882\n-2.854150 4.868960 -0.287707\n-0.013889 -0.623669 11.069351\nCa Mg Zn\n4 4 4\ndirect\n0.661104 0.420132 0.043655 Ca\n0.354740 0.802130 0.183073 Ca\n0.055785 0.201973 0.353861 Ca\n0.753386 0.764625 0.667051 Ca\n0.737651 0.541736 0.368355 Mg\n0.407462 0.957517 0.492116 Mg\n0.051003 0.431138 0.624696 Mg\n0.133037 0.352177 0.872534 Mg\n0.008833 0.098674 0.089936 Zn\n0.498941 0.153353 0.748020 Zn\n0.132856 0.856599 0.902565 Zn\n0.612204 0.875542 0.923197 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.9413942193711056,
"density_atomic": 0.04094279314401008,
"volume": 293.0918747480617,
"volume_molar": 14.708671044542642,
"formula_full": "Ca4 Mg4 Zn4",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
"formation_energy": -0.106387155555557,
"spacegroup": 1
},
{
"id": "oqmd-827448",
"created_at": "2022-09-04T15:22:46.804886Z",
"updated_at": "2022-09-04T15:22:46.804904Z",
"structure_string": "Ca5 C2 S1\n1.0\n3.714667 0.000004 -0.000043\n1.831187 6.533559 -0.001845\n1.556147 2.270065 8.816883\nC Ca S\n2 5 1\ndirect\n0.926711 0.333885 0.450723 C\n0.848616 0.379580 0.583590 C\n0.900358 0.821765 0.053299 Ca\n0.532046 0.259070 0.258427 Ca\n0.264344 0.653251 0.467164 Ca\n0.470708 0.082730 0.646440 Ca\n0.709781 0.447109 0.838803 Ca\n0.083534 0.766688 0.756625 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"C",
"Ca",
"S"
],
"chemical_system": "C-Ca-S",
"density": 1.9901222529948008,
"density_atomic": 0.03738292128643325,
"volume": 214.00146710587072,
"volume_molar": 16.10933697197579,
"formula_full": "Ca5 C2 S1",
"formula_reduced": "Ca5C2S",
"formula_anonymous": "AB2C5",
"formation_energy": -0.50293810612667,
"spacegroup": 1
},
{
"id": "oqmd-827438",
"created_at": "2022-09-04T15:22:46.791057Z",
"updated_at": "2022-09-04T15:22:46.791089Z",
"structure_string": "Rb6 Si3 S1\n1.0\n4.669204 0.000404 -0.004493\n-1.621119 8.775444 0.003140\n-0.765733 -0.620687 11.413384\nRb S Si\n6 1 3\ndirect\n0.129675 0.188934 0.119735 Rb\n0.665663 0.690122 0.326782 Rb\n0.556429 0.089666 0.400218 Rb\n0.190705 0.443518 0.666479 Rb\n0.565278 0.039512 0.838666 Rb\n0.958418 0.724307 0.997958 Rb\n0.548642 0.937835 0.120837 S\n0.229769 0.792181 0.553556 Si\n0.047446 0.006346 0.616880 Si\n0.762977 0.770773 0.654156 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"S",
"Si"
],
"chemical_system": "Rb-S-Si",
"density": 2.2339774562335846,
"density_atomic": 0.02138407491882748,
"volume": 467.63771815986115,
"volume_molar": 28.161801634438923,
"formula_full": "Rb6 Si3 S1",
"formula_reduced": "Rb6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.208475746901335,
"spacegroup": 1
},
{
"id": "oqmd-827442",
"created_at": "2022-09-04T15:22:46.799610Z",
"updated_at": "2022-09-04T15:22:46.799635Z",
"structure_string": "Rb6 Si3 S1\n1.0\n4.469780 -0.005070 -0.002226\n1.728661 7.498319 -0.006538\n2.113412 2.594641 13.588616\nRb S Si\n6 1 3\ndirect\n0.687684 0.012017 0.037280 Rb\n0.460196 0.429228 0.151468 Rb\n0.610511 0.841294 0.331065 Rb\n0.906990 0.237830 0.412625 Rb\n0.318221 0.086496 0.667479 Rb\n0.143895 0.556671 0.793090 Rb\n0.068658 0.117119 0.191819 S\n0.252755 0.530278 0.510212 Si\n0.914775 0.781013 0.559265 Si\n0.730760 0.508360 0.599274 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"S",
"Si"
],
"chemical_system": "Rb-S-Si",
"density": 2.292730598256077,
"density_atomic": 0.02194647163738869,
"volume": 455.6541099282533,
"volume_molar": 27.44013187860455,
"formula_full": "Rb6 Si3 S1",
"formula_reduced": "Rb6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.220356456901336,
"spacegroup": 1
},
{
"id": "oqmd-827560",
"created_at": "2022-09-04T15:22:46.819217Z",
"updated_at": "2022-09-04T15:22:46.819245Z",
"structure_string": "Na6 Si3 S1\n1.0\n4.305321 -0.000962 -0.000543\n1.494976 7.127557 -0.001840\n0.123542 0.395259 7.632054\nNa S Si\n6 1 3\ndirect\n0.832202 0.809413 0.031583 Na\n0.698407 0.295476 0.037446 Na\n0.255225 0.021172 0.287464 Na\n0.760280 0.062406 0.653248 Na\n0.143561 0.379781 0.685594 Na\n0.373829 0.736154 0.693065 Na\n0.264658 0.049594 0.903028 S\n0.154299 0.492528 0.259323 Si\n0.668468 0.427422 0.418350 Si\n0.849073 0.726054 0.430191 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"S",
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],
"chemical_system": "Na-S-Si",
"density": 1.8026574804757438,
"density_atomic": 0.04269587097532084,
"volume": 234.21468567253777,
"volume_molar": 14.104738051791777,
"formula_full": "Na6 Si3 S1",
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"formula_anonymous": "AB3C6",
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"spacegroup": 1
},
{
"id": "oqmd-827648",
"created_at": "2022-09-04T15:22:46.823087Z",
"updated_at": "2022-09-04T15:22:46.823110Z",
"structure_string": "Ca4 Mg4 Zn4\n1.0\n5.749471 0.050128 -0.096638\n-2.831699 5.031629 0.155128\n-0.177197 0.229425 10.172035\nCa Mg Zn\n4 4 4\ndirect\n0.961035 0.159020 0.086336 Ca\n0.628862 0.455408 0.283539 Ca\n0.963843 0.101856 0.443695 Ca\n0.287140 0.842666 0.950960 Ca\n0.297793 0.784395 0.313676 Mg\n0.985416 0.586713 0.590443 Mg\n0.456968 0.099098 0.616145 Mg\n0.795770 0.869977 0.767073 Mg\n0.475721 0.600042 0.550093 Zn\n0.266493 0.366710 0.785574 Zn\n0.795755 0.340752 0.829484 Zn\n0.604729 0.517960 0.990448 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.9175877664851293,
"density_atomic": 0.040611418767333846,
"volume": 295.4833976313161,
"volume_molar": 14.828688439823633,
"formula_full": "Ca4 Mg4 Zn4",
"formula_reduced": "CaMgZn",
"formula_anonymous": "ABC",
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"spacegroup": 1
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{
"id": "oqmd-824670",
"created_at": "2022-09-04T15:22:46.855911Z",
"updated_at": "2022-09-04T15:22:46.855949Z",
"structure_string": "Ca1 Co2 F6\n1.0\n3.812458 0.036940 -0.014519\n-0.193576 5.011575 0.042103\n-1.663105 -2.605135 5.565650\nCa Co F\n1 2 6\ndirect\n0.842752 0.713341 0.266514 Ca\n0.105061 0.463963 0.771966 Co\n0.189844 0.158605 0.953752 Co\n0.260274 0.826726 0.093091 F\n0.344079 0.468525 0.278384 F\n0.932931 0.189621 0.457117 F\n0.053983 0.810286 0.655583 F\n0.625820 0.527670 0.816039 F\n0.706939 0.151963 0.989672 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Co",
"F"
],
"chemical_system": "Ca-Co-F",
"density": 4.233359033724813,
"density_atomic": 0.08437498555358429,
"volume": 106.66668492979286,
"volume_molar": 7.137353233886482,
"formula_full": "Ca1 Co2 F6",
"formula_reduced": "CaCo2F6",
"formula_anonymous": "AB2C6",
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"spacegroup": 1
},
{
"id": "oqmd-824588",
"created_at": "2022-09-04T15:22:46.859358Z",
"updated_at": "2022-09-04T15:22:46.859388Z",
"structure_string": "Ca2 Co1 F6\n1.0\n3.250009 -0.005295 -0.006256\n0.030312 4.864909 0.046839\n1.531880 0.328643 7.505877\nCa Co F\n2 1 6\ndirect\n0.061793 0.596252 0.577486 Ca\n0.416025 0.064400 0.891286 Ca\n0.743073 0.544003 0.218690 Co\n0.861307 0.784666 0.016189 F\n0.838352 0.267645 0.054440 F\n0.643705 0.818988 0.391439 F\n0.628528 0.329801 0.435290 F\n0.010398 0.040404 0.688841 F\n0.470083 0.531731 0.775569 F\n",
"nsites": 9,
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"elements": [
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"Co",
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],
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"density": 3.541238741375557,
"density_atomic": 0.07583880043479509,
"volume": 118.6727631291854,
"volume_molar": 7.940712043801028,
"formula_full": "Ca2 Co1 F6",
"formula_reduced": "Ca2CoF6",
"formula_anonymous": "AB2C6",
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"spacegroup": 1
},
{
"id": "oqmd-827508",
"created_at": "2022-09-04T15:22:46.865060Z",
"updated_at": "2022-09-04T15:22:46.865084Z",
"structure_string": "Ta1 Hg4 P3\n1.0\n3.315638 -0.000479 -0.000251\n1.658289 3.231383 -0.001519\n1.717076 0.193993 16.646770\nHg P Ta\n4 3 1\ndirect\n0.961412 0.589211 0.368903 Hg\n0.182990 0.007184 0.508648 Hg\n0.411005 0.502962 0.658497 Hg\n0.554602 0.972374 0.810403 Hg\n0.079388 0.705446 0.030001 P\n0.007335 0.658031 0.214093 P\n0.736585 0.467923 0.954960 P\n0.729904 0.305489 0.125564 Ta\n",
"nsites": 8,
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"elements": [
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"P",
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],
"chemical_system": "Hg-P-Ta",
"density": 10.019142619144462,
"density_atomic": 0.04485043823304383,
"volume": 178.37060941148067,
"volume_molar": 13.427161466536468,
"formula_full": "Ta1 Hg4 P3",
"formula_reduced": "TaHg4P3",
"formula_anonymous": "AB3C4",
"formation_energy": -0.0963758333431111,
"spacegroup": 1
}
]
}