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{
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{
"id": "oqmd-1101404",
"created_at": "2022-09-04T15:34:24.969956Z",
"updated_at": "2022-09-04T15:34:24.969972Z",
"structure_string": "Cs4 Al4 S4 O4\n1.0\n6.802130 0.012246 -0.682573\n0.000476 12.538257 -0.000270\n-1.803978 -0.014157 5.180919\nAl Cs O S\n4 4 4 4\ndirect\n0.501476 0.519932 0.220099 Al\n0.497613 0.979391 0.268690 Al\n0.494694 0.979675 0.721849 Al\n0.502163 0.520297 0.765782 Al\n0.971940 0.114952 0.256594 Cs\n0.028949 0.646237 0.272454 Cs\n0.977960 0.384631 0.756847 Cs\n0.025898 0.854663 0.772154 Cs\n0.694042 0.481085 0.094162 O\n0.301757 0.941074 0.392117 O\n0.687618 0.019203 0.596833 O\n0.306828 0.558333 0.891402 O\n0.631702 0.861088 0.065244 S\n0.374851 0.398933 0.430756 S\n0.633928 0.639459 0.563187 S\n0.368577 0.101048 0.931834 S\n",
"nsites": 16,
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"volume": 426.42529608342215,
"volume_molar": 16.04995722899403,
"formula_full": "Cs4 Al4 S4 O4",
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{
"id": "oqmd-1101494",
"created_at": "2022-09-04T15:34:26.805468Z",
"updated_at": "2022-09-04T15:34:26.805490Z",
"structure_string": "Cs2 Cr2 S2 O2\n1.0\n4.050605 -0.002285 0.009587\n-0.004552 7.876708 -0.044417\n0.019349 -0.035244 6.635559\nCr Cs O S\n2 2 2 2\ndirect\n0.507590 0.906022 0.052117 Cr\n0.503752 0.103660 0.552471 Cr\n0.002984 0.305368 0.094648 Cs\n0.003005 0.703889 0.594522 Cs\n0.500044 0.057497 0.261639 O\n0.495098 0.956584 0.780836 O\n0.001768 0.756633 0.093135 S\n0.002066 0.256525 0.593780 S\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03778887572009871,
"volume": 211.70251423344286,
"volume_molar": 15.936279249496202,
"formula_full": "Cs2 Cr2 S2 O2",
"formula_reduced": "CsCrSO",
"formula_anonymous": "ABCD",
"formation_energy": -1.48176053353784,
"spacegroup": 1
},
{
"id": "oqmd-1036183",
"created_at": "2022-09-04T15:34:27.372757Z",
"updated_at": "2022-09-04T15:34:27.372786Z",
"structure_string": "Sc4 Si4 H4 O16\n1.0\n9.091958 -0.225806 -1.368375\n-0.103613 6.937350 0.350167\n-4.258479 0.334032 5.537673\nH O Sc Si\n4 16 4 4\ndirect\n0.603096 0.705621 0.395301 H\n0.479254 0.952348 0.532279 H\n0.370243 0.453628 0.789037 H\n0.461008 0.714172 0.805362 H\n0.863062 0.889342 0.012201 O\n0.334271 0.008533 0.013116 O\n0.083754 0.646073 0.027947 O\n0.101127 0.267946 0.072121 O\n0.869250 0.435085 0.084188 O\n0.707956 0.113456 0.106390 O\n0.808940 0.684680 0.347588 O\n0.062999 0.940669 0.492484 O\n0.680792 0.330353 0.493034 O\n0.311521 0.427160 0.526795 O\n0.473725 0.093310 0.534298 O\n0.632331 0.712796 0.560114 O\n0.074927 0.270916 0.654333 O\n0.907668 0.974097 0.706449 O\n0.518238 0.841163 0.867239 O\n0.460032 0.392700 0.983768 O\n0.377039 0.260246 0.173579 Sc\n0.789335 0.402498 0.315590 Sc\n0.390371 0.131173 0.750117 Sc\n0.791272 0.202522 0.838509 Sc\n0.791860 0.878432 0.179094 Si\n0.100347 0.452316 0.202537 Si\n0.085631 0.036767 0.715505 Si\n0.869947 0.781996 0.821015 Si\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "H-O-Sc-Si",
"density": 2.9765655246292995,
"density_atomic": 0.09089449221459697,
"volume": 308.0494683208474,
"volume_molar": 6.625418783111798,
"formula_full": "Sc4 Si4 H4 O16",
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{
"id": "oqmd-1100993",
"created_at": "2022-09-04T15:34:30.634368Z",
"updated_at": "2022-09-04T15:34:30.634388Z",
"structure_string": "Pr2 Si2 O6\n1.0\n2.204429 -2.390213 -4.827981\n-3.151771 -2.803870 -5.169383\n-0.184127 2.609326 -3.981624\nO Pr Si\n6 2 2\ndirect\n0.816105 0.861462 0.080190 O\n0.753752 0.131456 0.348482 O\n0.245532 0.580179 0.415498 O\n0.267575 0.893669 0.649827 O\n0.666676 0.340239 0.779544 O\n0.161938 0.196695 0.885376 O\n0.272753 0.265382 0.245594 Pr\n0.740002 0.741399 0.738244 Pr\n0.605120 0.440307 0.405637 Si\n0.970543 0.049257 0.951601 Si\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "O-Pr-Si",
"density": 5.799364931714081,
"density_atomic": 0.08047461788098736,
"volume": 124.26278326402047,
"volume_molar": 7.4832797204530355,
"formula_full": "Pr2 Si2 O6",
"formula_reduced": "PrSiO3",
"formula_anonymous": "ABC3",
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},
{
"id": "oqmd-1101378",
"created_at": "2022-09-04T15:34:29.480607Z",
"updated_at": "2022-09-04T15:34:29.480630Z",
"structure_string": "Ir4 Au4 S4 O4\n1.0\n11.012609 0.449532 2.010833\n-0.008760 5.241269 1.598932\n1.055072 1.248372 5.595438\nAu Ir O S\n4 4 4 4\ndirect\n0.011127 0.748352 0.484524 Au\n0.990525 0.242212 0.500193 Au\n0.005503 0.245561 0.991840 Au\n0.994767 0.744543 0.993608 Au\n0.381800 0.578531 0.127157 Ir\n0.508278 0.249718 0.463125 Ir\n0.491326 0.753571 0.541871 Ir\n0.618284 0.424314 0.877541 Ir\n0.237508 0.730051 0.083291 O\n0.312068 0.892043 0.492166 O\n0.687690 0.111792 0.512338 O\n0.761803 0.272788 0.922216 O\n0.566164 0.728560 0.124228 S\n0.699780 0.848277 0.466159 S\n0.299895 0.155178 0.538948 S\n0.433483 0.274501 0.880789 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 9.99315897053837,
"density_atomic": 0.055053621052667034,
"volume": 290.6257516593432,
"volume_molar": 10.938682406083554,
"formula_full": "Ir4 Au4 S4 O4",
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"spacegroup": 1
},
{
"id": "oqmd-1100995",
"created_at": "2022-09-04T15:34:31.401777Z",
"updated_at": "2022-09-04T15:34:31.401802Z",
"structure_string": "Sm2 Si2 O6\n1.0\n1.160295 -4.166702 -6.256486\n-4.910759 -6.303878 -6.899754\n0.159746 0.563029 -3.634767\nO Si Sm\n6 2 2\ndirect\n0.914296 0.378469 0.113485 O\n0.664987 0.270113 0.203261 O\n0.708953 0.978931 0.547549 O\n0.038449 0.971331 0.574603 O\n0.395441 0.934265 0.581490 O\n0.170809 0.545159 0.972076 O\n0.003702 0.001680 0.078956 Si\n0.521646 0.491791 0.297681 Si\n0.373943 0.206243 0.203039 Sm\n0.707744 0.721982 0.927948 Sm\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Si-Sm",
"density": 6.212227209138525,
"density_atomic": 0.08260531580137262,
"volume": 121.05758452694923,
"volume_molar": 7.290258140868863,
"formula_full": "Sm2 Si2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "oqmd-1100977",
"created_at": "2022-09-04T15:34:31.983110Z",
"updated_at": "2022-09-04T15:34:31.983136Z",
"structure_string": "Er2 Si2 O6\n1.0\n0.110953 -3.500164 -7.949949\n-4.676013 -5.480015 -8.740633\n-0.010073 0.926318 -4.678940\nEr O Si\n2 6 2\ndirect\n0.088472 0.332497 0.320187 Er\n0.731468 0.787073 0.676528 Er\n0.746081 0.523604 0.020916 O\n0.002824 0.147372 0.031874 O\n0.792273 0.976387 0.038506 O\n0.481886 0.807305 0.474439 O\n0.634690 0.062274 0.621918 O\n0.591574 0.363290 0.848479 O\n0.909741 0.049086 0.011252 Si\n0.520993 0.451112 0.455902 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.034314310819462,
"density_atomic": 0.08704109666013501,
"volume": 114.88825834819724,
"volume_molar": 6.9187326344408895,
"formula_full": "Er2 Si2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "oqmd-1102986",
"created_at": "2022-09-04T15:34:46.637116Z",
"updated_at": "2022-09-04T15:34:46.637144Z",
"structure_string": "Nd4 Ge4 O14\n1.0\n6.972513 0.010098 -0.012343\n-3.035634 6.307893 0.017844\n-0.160558 0.240753 6.823316\nGe Nd O\n4 4 14\ndirect\n0.795340 0.877562 0.318969 Ge\n0.312372 0.346015 0.624919 Ge\n0.743853 0.500599 0.858736 Ge\n0.186637 0.816225 0.961085 Ge\n0.303384 0.359785 0.128063 Nd\n0.830514 0.362896 0.366169 Nd\n0.320102 0.847025 0.425444 Nd\n0.743902 0.004377 0.855133 Nd\n0.646253 0.365762 0.080059 O\n0.110717 0.570577 0.089783 O\n0.279349 0.007020 0.137441 O\n0.563186 0.748258 0.173388 O\n0.928921 0.121100 0.177927 O\n0.931691 0.733633 0.412085 O\n0.425912 0.240950 0.454162 O\n0.200382 0.472290 0.458076 O\n0.701535 0.987104 0.506781 O\n0.812851 0.344541 0.715619 O\n0.523827 0.550138 0.763231 O\n0.367884 0.879117 0.770787 O\n0.141094 0.196621 0.809920 O\n0.924195 0.775104 0.866421 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.036112327108959,
"density_atomic": 0.07326547301311223,
"volume": 300.27786753062645,
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"formula_full": "Nd4 Ge4 O14",
"formula_reduced": "Nd2Ge2O7",
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},
{
"id": "oqmd-1102981",
"created_at": "2022-09-04T15:34:47.334547Z",
"updated_at": "2022-09-04T15:34:47.334570Z",
"structure_string": "Ce4 Ge4 O14\n1.0\n7.052643 0.005009 0.001586\n-3.075246 6.369864 0.005265\n-0.148798 0.235984 6.892712\nCe Ge O\n4 4 14\ndirect\n0.304715 0.361542 0.125846 Ce\n0.828846 0.364143 0.365021 Ce\n0.317452 0.845855 0.424990 Ce\n0.742124 0.003921 0.857164 Ce\n0.794556 0.879245 0.320385 Ge\n0.313645 0.346754 0.623869 Ge\n0.743084 0.500789 0.855324 Ge\n0.183389 0.813842 0.962379 Ge\n0.647224 0.363202 0.073410 O\n0.112125 0.575852 0.097661 O\n0.279446 0.007190 0.132900 O\n0.566386 0.750504 0.174566 O\n0.929620 0.118819 0.179642 O\n0.928108 0.737748 0.413238 O\n0.427765 0.242733 0.455979 O\n0.202415 0.470308 0.459840 O\n0.700425 0.986531 0.505967 O\n0.817611 0.349221 0.715581 O\n0.524997 0.548834 0.761872 O\n0.362744 0.870828 0.774119 O\n0.143053 0.196846 0.806752 O\n0.924173 0.771996 0.867695 O\n",
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"elements": [
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],
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"density": 5.763079098405887,
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"formula_full": "Ce4 Ge4 O14",
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"spacegroup": 1
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{
"id": "oqmd-1102971",
"created_at": "2022-09-04T15:34:48.405932Z",
"updated_at": "2022-09-04T15:34:48.405960Z",
"structure_string": "Tb4 Ge4 O14\n1.0\n6.768043 0.018179 -0.103085\n-2.939215 6.188525 0.072308\n-0.244485 0.252533 6.700157\nGe O Tb\n4 14 4\ndirect\n0.793320 0.872974 0.317104 Ge\n0.313291 0.349618 0.626122 Ge\n0.755993 0.500195 0.871798 Ge\n0.196449 0.819540 0.959449 Ge\n0.096456 0.551325 0.058352 O\n0.643388 0.372654 0.096754 O\n0.282110 0.003872 0.145374 O\n0.551247 0.742672 0.171215 O\n0.926052 0.123118 0.175842 O\n0.938053 0.726268 0.409606 O\n0.417334 0.237350 0.450415 O\n0.197310 0.483124 0.453519 O\n0.703055 0.986984 0.507234 O\n0.800204 0.333252 0.715416 O\n0.527253 0.554021 0.766569 O\n0.381493 0.894584 0.768143 O\n0.140220 0.198028 0.814392 O\n0.927591 0.783928 0.860906 O\n0.298809 0.355480 0.128182 Tb\n0.830334 0.359256 0.373310 Tb\n0.322936 0.853666 0.433677 Tb\n0.750999 0.004791 0.850822 Tb\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-O-Tb",
"density": 6.80249106228358,
"density_atomic": 0.07835165755856756,
"volume": 280.7853807503062,
"volume_molar": 7.686041301038811,
"formula_full": "Tb4 Ge4 O14",
"formula_reduced": "Tb2Ge2O7",
"formula_anonymous": "A2B2C7",
"formation_energy": -2.73223678868042,
"spacegroup": 1
},
{
"id": "oqmd-1102966",
"created_at": "2022-09-04T15:34:48.938151Z",
"updated_at": "2022-09-04T15:34:48.938179Z",
"structure_string": "Yb4 Ge4 O14\n1.0\n6.772088 -0.035809 -0.040791\n-2.990023 6.134850 0.059473\n-0.186192 0.266378 6.734116\nGe O Yb\n4 14 4\ndirect\n0.791700 0.873041 0.316083 Ge\n0.310800 0.353306 0.620994 Ge\n0.740174 0.495059 0.863224 Ge\n0.192934 0.821602 0.963110 Ge\n0.099529 0.558077 0.082412 O\n0.633832 0.355985 0.090746 O\n0.288348 0.019726 0.143208 O\n0.557828 0.730921 0.160057 O\n0.931151 0.119826 0.169910 O\n0.941498 0.732081 0.401458 O\n0.199309 0.481220 0.450661 O\n0.433336 0.238829 0.466321 O\n0.698280 0.984004 0.501163 O\n0.819763 0.343666 0.714036 O\n0.525852 0.560298 0.760736 O\n0.377487 0.891087 0.772253 O\n0.130923 0.195383 0.810779 O\n0.925058 0.778977 0.872209 O\n0.297784 0.362686 0.138286 Yb\n0.831857 0.358348 0.369348 Yb\n0.320221 0.857131 0.442258 Yb\n0.746235 0.995450 0.844945 Yb\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ge-O-Yb",
"density": 7.183804151962093,
"density_atomic": 0.07887231346971786,
"volume": 278.93184607101267,
"volume_molar": 7.635303815846779,
"formula_full": "Yb4 Ge4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 1
},
{
"id": "oqmd-1102976",
"created_at": "2022-09-04T15:34:50.668825Z",
"updated_at": "2022-09-04T15:34:50.668841Z",
"structure_string": "La4 Ge4 O14\n1.0\n7.056025 0.002304 -0.000481\n-3.079148 6.371413 0.001609\n-0.151027 0.231086 6.898754\nGe La O\n4 4 14\ndirect\n0.791784 0.878846 0.318722 Ge\n0.313241 0.348956 0.623392 Ge\n0.743383 0.500662 0.855569 Ge\n0.185228 0.811088 0.964049 Ge\n0.303481 0.359919 0.124235 La\n0.828542 0.365945 0.365247 La\n0.315102 0.850557 0.429768 La\n0.745379 0.005509 0.854811 La\n0.648460 0.364316 0.074424 O\n0.111756 0.571775 0.096348 O\n0.279836 0.005298 0.134786 O\n0.566473 0.748459 0.171950 O\n0.929108 0.118806 0.179262 O\n0.927304 0.738580 0.411504 O\n0.425024 0.241936 0.456869 O\n0.202703 0.474711 0.461926 O\n0.698458 0.985664 0.505997 O\n0.816770 0.348757 0.714303 O\n0.526623 0.548627 0.760995 O\n0.365430 0.870263 0.776164 O\n0.142953 0.196953 0.805541 O\n0.926863 0.771073 0.868337 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.728910926247978,
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"volume": 310.1924422384278,
"volume_molar": 8.491011590218099,
"formula_full": "La4 Ge4 O14",
"formula_reduced": "La2Ge2O7",
"formula_anonymous": "A2B2C7",
"formation_energy": -2.85932648328648,
"spacegroup": 1
}
]
}