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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10140",
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"results": [
{
"id": "mp-1182427",
"created_at": "2022-09-04T14:45:14.897354Z",
"structure_string": "Ca9 Si6 O32\n1.0\n7.396458 0.000000 0.000000\n-2.086299 9.917711 0.000000\n-3.651575 -2.727218 9.679315\nCa Si O\n9 6 32\ndirect\n0.636308 0.647202 0.937061 Ca\n0.363692 0.352798 0.062939 Ca\n0.220343 0.646251 0.583416 Ca\n0.779657 0.353749 0.416584 Ca\n0.148824 0.630284 0.950808 Ca\n0.851176 0.369716 0.049192 Ca\n0.688641 0.667963 0.573228 Ca\n0.311359 0.332037 0.426772 Ca\n0.500000 0.000000 0.000000 Ca\n0.074828 0.824255 0.220318 Si\n0.925172 0.175745 0.779682 Si\n0.767022 0.640754 0.287043 Si\n0.232978 0.359246 0.712957 Si\n0.336375 0.631036 0.287298 Si\n0.663625 0.368964 0.712702 Si\n0.993503 0.771915 0.056360 O\n0.006497 0.228085 0.943640 O\n0.048904 0.748265 0.738122 O\n0.951096 0.251735 0.261878 O\n0.882048 0.591263 0.423407 O\n0.117952 0.408737 0.576593 O\n0.695235 0.528634 0.138151 O\n0.304765 0.471366 0.861849 O\n0.907652 0.790822 0.286184 O\n0.092348 0.209178 0.713816 O\n0.272362 0.779089 0.304401 O\n0.727638 0.220911 0.695599 O\n0.577871 0.684058 0.317069 O\n0.422129 0.315942 0.682931 O\n0.159421 0.009307 0.264246 O\n0.840579 0.990693 0.735754 O\n0.330867 0.568126 0.416612 O\n0.669133 0.431874 0.583388 O\n0.199922 0.525579 0.134617 O\n0.800078 0.474421 0.865383 O\n0.538970 0.678841 0.721491 O\n0.461030 0.321159 0.278509 O\n0.448887 0.780351 0.993509 O\n0.551113 0.219649 0.006491 O\n0.814676 0.926989 0.606083 O\n0.185324 0.073011 0.393917 O\n0.704589 0.075757 0.377566 O\n0.295411 0.924243 0.622434 O\n0.854537 0.142372 0.154322 O\n0.145463 0.857628 0.845678 O\n0.557340 0.066812 0.269448 O\n0.442660 0.933188 0.730552 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.435014978561235,
"density_atomic": 0.06619390311193823,
"volume": 710.0351813447217,
"volume_molar": 9.097727248106468,
"formula_full": "Ca9 Si6 O32",
"formula_reduced": "Ca9(Si3O16)2",
"formula_anonymous": "A6B9C32",
"energy": -314.2408582,
"energy_per_atom": -6.685975706382979,
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"updated_at": "2021-11-28T01:36:56.652000Z",
"spacegroup": 2
},
{
"id": "mp-1245317",
"created_at": "2022-09-04T14:41:24.483422Z",
"structure_string": "Zn50 S50\n1.0\n13.025911 -0.795588 -0.023757\n-0.793356 13.466617 0.123118\n-0.049086 0.116378 13.773969\nZn S\n50 50\ndirect\n0.556755 0.949967 0.330781 Zn\n0.321818 0.617173 0.747905 Zn\n0.396560 0.826661 0.575321 Zn\n0.080659 0.273140 0.366948 Zn\n0.383369 0.219394 0.713834 Zn\n0.071910 0.047301 0.716481 Zn\n0.506359 0.313879 0.106709 Zn\n0.818482 0.740308 0.309815 Zn\n0.944936 0.418990 0.578677 Zn\n0.384670 0.190020 0.984613 Zn\n0.013038 0.000075 0.331448 Zn\n0.101500 0.123936 0.104297 Zn\n0.517246 0.888859 0.731616 Zn\n0.878042 0.180383 0.189953 Zn\n0.089980 0.189285 0.824844 Zn\n0.173825 0.703609 0.431244 Zn\n0.358164 0.970484 0.720529 Zn\n0.681183 0.532771 0.907895 Zn\n0.868826 0.192882 0.015154 Zn\n0.647118 0.108857 0.819956 Zn\n0.717936 0.908396 0.523213 Zn\n0.646190 0.663129 0.244313 Zn\n0.414523 0.610076 0.984852 Zn\n0.434073 0.942711 0.896519 Zn\n0.892562 0.925175 0.919205 Zn\n0.901199 0.149257 0.518588 Zn\n0.764918 0.456165 0.143886 Zn\n0.050315 0.862711 0.144479 Zn\n0.637404 0.660892 0.651560 Zn\n0.866378 0.042382 0.789182 Zn\n0.330354 0.015145 0.223107 Zn\n0.730265 0.821188 0.162848 Zn\n0.911633 0.628481 0.739028 Zn\n0.054195 0.602343 0.242923 Zn\n0.235557 0.462553 0.455839 Zn\n0.847835 0.380434 0.834212 Zn\n0.452984 0.533194 0.173175 Zn\n0.147317 0.805192 0.651264 Zn\n0.725516 0.805828 0.873831 Zn\n0.743570 0.169734 0.679138 Zn\n0.386332 0.399647 0.523147 Zn\n0.191342 0.991709 0.934435 Zn\n0.902083 0.647252 0.061897 Zn\n0.960413 0.739329 0.533553 Zn\n0.245431 0.736450 0.020676 Zn\n0.448873 0.825888 0.173400 Zn\n0.584313 0.397210 0.668971 Zn\n0.577403 0.285592 0.944924 Zn\n0.773035 0.583214 0.503433 Zn\n0.606020 0.095876 0.124373 Zn\n0.267740 0.619848 0.901486 S\n0.817491 0.280221 0.563304 S\n0.192702 0.937261 0.767962 S\n0.963574 0.478336 0.741565 S\n0.736238 0.661957 0.788832 S\n0.163851 0.260240 0.217713 S\n0.450536 0.122986 0.838957 S\n0.703138 0.004383 0.391731 S\n0.812907 0.783186 0.017289 S\n0.664875 0.382550 0.818637 S\n0.237696 0.295670 0.739455 S\n0.056727 0.060421 0.544734 S\n0.426560 0.490743 0.737115 S\n0.608281 0.919557 0.870310 S\n0.574154 0.582838 0.022842 S\n0.081737 0.703806 0.098526 S\n0.874151 0.589505 0.229639 S\n0.351553 0.405069 0.091295 S\n0.205168 0.168037 0.966020 S\n0.614511 0.526837 0.556108 S\n0.201271 0.395493 0.149640 S\n0.835879 0.492363 0.992556 S\n0.572390 0.805448 0.601347 S\n0.201074 0.143909 0.515399 S\n0.349377 0.382432 0.827176 S\n0.919246 0.228245 0.857876 S\n0.315771 0.905665 0.015262 S\n0.647574 0.341726 0.224142 S\n0.110772 0.838105 0.477161 S\n0.435462 0.136056 0.140123 S\n0.794567 0.760221 0.474219 S\n0.910074 0.880717 0.243296 S\n0.396975 0.999178 0.556894 S\n0.699769 0.198788 0.243159 S\n0.197944 0.582817 0.333680 S\n0.294501 0.057754 0.450572 S\n0.362934 0.676491 0.139122 S\n0.271778 0.698055 0.610673 S\n0.937607 0.565508 0.484182 S\n0.482999 0.276202 0.586409 S\n0.601223 0.921791 0.139816 S\n0.977153 0.782051 0.699068 S\n0.686939 0.159027 0.982436 S\n0.153257 0.003991 0.222634 S\n0.092272 0.357234 0.504836 S\n0.554770 0.528649 0.301721 S\n0.033201 0.970056 0.012554 S\n0.829225 0.016093 0.622588 S\n0.389918 0.890626 0.316695 S\n0.944065 0.148822 0.347296 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3618855632962736,
"density_atomic": 0.04154081721931703,
"volume": 2407.2708890642302,
"volume_molar": 14.49692414139514,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.24382169,
"energy_per_atom": -3.3424382169,
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"energy_uncorrected": -309.09382169,
"band_gap": 1.1525,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.772000Z",
"spacegroup": 1
},
{
"id": "mp-1044109",
"created_at": "2022-09-04T14:41:02.191145Z",
"structure_string": "Al4 Si2 Sn13 Sb2 O28\n1.0\n14.400164 2.750576 0.000000\n-14.400164 2.750576 0.000000\n0.000000 2.005135 9.891757\nAl Si Sn Sb O\n4 2 13 2 28\ndirect\n0.014475 0.449097 0.715668 Al\n0.550903 0.985525 0.284332 Al\n0.985525 0.550903 0.284332 Al\n0.449097 0.014475 0.715668 Al\n0.255809 0.255809 0.284052 Si\n0.744191 0.744191 0.715948 Si\n0.910162 0.588980 0.624377 Sn\n0.668539 0.810050 0.338817 Sn\n0.411020 0.089838 0.375623 Sn\n0.089838 0.411020 0.375623 Sn\n0.331461 0.189950 0.661183 Sn\n0.296309 0.703691 0.000000 Sn\n0.189950 0.331461 0.661183 Sn\n0.000000 0.000000 0.000000 Sn\n0.426281 0.573719 0.000000 Sn\n0.810050 0.668539 0.338817 Sn\n0.588980 0.910162 0.624377 Sn\n0.573719 0.426281 0.000000 Sn\n0.703691 0.296309 0.000000 Sn\n0.860681 0.139319 0.000000 Sb\n0.139319 0.860681 0.000000 Sb\n0.686186 0.044256 0.401481 O\n0.208345 0.669430 0.307184 O\n0.939169 0.939169 0.314000 O\n0.335409 0.335409 0.118067 O\n0.791655 0.330570 0.692816 O\n0.313814 0.955744 0.598519 O\n0.997213 0.621893 0.126408 O\n0.002787 0.378107 0.873592 O\n0.664591 0.664591 0.881933 O\n0.076353 0.245328 0.880507 O\n0.322288 0.416289 0.340964 O\n0.955744 0.313814 0.598519 O\n0.378107 0.002787 0.873592 O\n0.754672 0.923647 0.119493 O\n0.583711 0.677712 0.659036 O\n0.060831 0.060831 0.686000 O\n0.245328 0.076353 0.880507 O\n0.923647 0.754672 0.119493 O\n0.621893 0.997213 0.126408 O\n0.128568 0.419812 0.101819 O\n0.871432 0.580188 0.898181 O\n0.416289 0.322288 0.340964 O\n0.419812 0.128568 0.101819 O\n0.669430 0.208345 0.307184 O\n0.677712 0.583711 0.659036 O\n0.580188 0.871432 0.898181 O\n0.044256 0.686186 0.401481 O\n0.330570 0.791655 0.692816 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Al",
"Si",
"Sn",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb-Si-Sn",
"density": 5.083397968739443,
"density_atomic": 0.0625318903857657,
"volume": 783.6001710121656,
"volume_molar": 9.63051128448027,
"formula_full": "Al4 Si2 Sn13 Sb2 O28",
"formula_reduced": "Al4Si2Sn13(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -328.33430298,
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"updated_at": "2021-11-28T01:35:12.772000Z",
"spacegroup": 12
},
{
"id": "mp-697787",
"created_at": "2022-09-04T14:41:18.046639Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n6.655720 4.147409 0.000000\n-6.655720 4.147409 0.000000\n0.000000 0.154432 10.588497\nLi Cr P O\n4 4 8 28\ndirect\n0.287320 0.718231 0.499019 Li\n0.712680 0.281769 0.500981 Li\n0.281769 0.712680 0.000981 Li\n0.718231 0.287320 0.999019 Li\n0.310337 0.308051 0.110750 Cr\n0.308051 0.310337 0.610750 Cr\n0.691949 0.689663 0.389250 Cr\n0.689663 0.691949 0.889250 Cr\n0.288266 0.082796 0.369504 P\n0.917204 0.711734 0.130496 P\n0.317184 0.092567 0.866611 P\n0.682816 0.907433 0.133389 P\n0.082796 0.288266 0.869504 P\n0.092567 0.317184 0.366611 P\n0.711734 0.917204 0.630496 P\n0.907433 0.682816 0.633389 P\n0.119488 0.754397 0.119434 O\n0.880512 0.245603 0.880566 O\n0.909954 0.893733 0.618797 O\n0.792373 0.586375 0.018922 O\n0.197211 0.399341 0.240200 O\n0.620350 0.815045 0.756512 O\n0.207627 0.413625 0.981078 O\n0.600659 0.802789 0.259800 O\n0.802789 0.600659 0.759800 O\n0.102285 0.701167 0.622724 O\n0.298833 0.897715 0.877276 O\n0.106267 0.090046 0.881203 O\n0.893733 0.909954 0.118797 O\n0.379650 0.184955 0.243488 O\n0.770706 0.567402 0.522633 O\n0.567402 0.770706 0.022633 O\n0.184955 0.379650 0.743488 O\n0.399341 0.197211 0.740200 O\n0.432598 0.229294 0.977367 O\n0.754397 0.119488 0.619434 O\n0.229294 0.432598 0.477367 O\n0.586375 0.792373 0.518922 O\n0.090046 0.106267 0.381203 O\n0.413625 0.207627 0.481078 O\n0.245603 0.880512 0.380566 O\n0.701167 0.102285 0.122724 O\n0.815045 0.620350 0.256512 O\n0.897715 0.298833 0.377276 O\n",
"nsites": 44,
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"elements": [
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"Cr",
"P",
"O"
],
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"density_atomic": 0.07526905332454681,
"volume": 584.5695947613398,
"volume_molar": 8.00081905379306,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -336.34501373,
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},
{
"id": "mp-698576",
"created_at": "2022-09-04T14:47:44.315209Z",
"structure_string": "Ti6 Fe10 O24\n1.0\n5.576161 0.000000 0.000000\n0.735959 7.517483 0.000000\n0.015658 0.022161 10.338470\nTi Fe O\n6 10 24\ndirect\n0.712183 0.356485 0.000622 Ti\n0.297072 0.141505 0.503571 Ti\n0.703631 0.854138 0.005095 Ti\n0.199789 0.358877 0.746937 Ti\n0.705797 0.851108 0.499287 Ti\n0.217745 0.344987 0.251784 Ti\n0.289920 0.144883 0.998506 Fe\n0.789859 0.646801 0.748955 Fe\n0.209943 0.850678 0.750582 Fe\n0.286782 0.645872 0.002440 Fe\n0.715231 0.360504 0.501941 Fe\n0.778593 0.140560 0.753343 Fe\n0.794742 0.651474 0.250218 Fe\n0.212142 0.854658 0.247383 Fe\n0.284856 0.643878 0.495393 Fe\n0.793964 0.144827 0.251484 Fe\n0.666586 0.583787 0.924455 O\n0.990186 0.257367 0.912857 O\n0.156861 0.590937 0.814936 O\n0.164965 0.095820 0.669886 O\n0.354476 0.904883 0.918586 O\n0.502079 0.750015 0.654736 O\n0.469308 0.265326 0.851868 O\n0.648405 0.087155 0.565165 O\n0.649397 0.609642 0.419585 O\n0.851420 0.891134 0.835861 O\n0.856336 0.398999 0.682495 O\n0.032077 0.245801 0.404235 O\n0.981193 0.760746 0.598849 O\n0.149791 0.582238 0.310760 O\n0.157328 0.107873 0.171820 O\n0.340701 0.390986 0.589332 O\n0.349262 0.917136 0.431630 O\n0.518163 0.754730 0.147136 O\n0.488309 0.262305 0.346955 O\n0.654981 0.092572 0.061738 O\n0.844161 0.895906 0.338740 O\n0.840995 0.407107 0.162604 O\n0.978764 0.764391 0.091796 O\n0.362007 0.391908 0.086436 O\n",
"nsites": 40,
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"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.711532605373236,
"density_atomic": 0.09229877991594414,
"volume": 433.3751761012196,
"volume_molar": 6.5246157809283325,
"formula_full": "Ti6 Fe10 O24",
"formula_reduced": "Ti3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -348.17578334000007,
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"updated_at": "2021-11-28T01:38:19.786000Z",
"spacegroup": 1
},
{
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"structure_string": "V4 Ag4 P8 O28\n1.0\n8.175417 0.000000 0.000000\n0.000000 7.458098 0.000000\n0.000000 3.629588 9.048042\nV Ag P O\n4 4 8 28\ndirect\n0.506930 0.238343 0.249906 V\n0.006930 0.761657 0.250094 V\n0.493070 0.761657 0.750094 V\n0.993070 0.238343 0.749906 V\n0.528061 0.207049 0.809633 Ag\n0.028061 0.792951 0.690367 Ag\n0.471939 0.792951 0.190367 Ag\n0.971939 0.207049 0.309633 Ag\n0.745851 0.425435 0.955974 P\n0.245851 0.574565 0.544026 P\n0.254149 0.574565 0.044026 P\n0.754149 0.425435 0.455974 P\n0.708293 0.825315 0.454070 P\n0.208293 0.174685 0.045930 P\n0.291707 0.174685 0.545930 P\n0.791707 0.825315 0.954070 P\n0.705395 0.313730 0.119288 O\n0.205395 0.686270 0.380712 O\n0.294605 0.686270 0.880712 O\n0.794605 0.313730 0.619288 O\n0.586946 0.963882 0.346411 O\n0.086946 0.036118 0.153589 O\n0.413054 0.036118 0.653589 O\n0.913054 0.963882 0.846411 O\n0.693711 0.814075 0.613514 O\n0.193711 0.185925 0.886486 O\n0.306289 0.185925 0.386486 O\n0.806289 0.814075 0.113514 O\n0.590458 0.492512 0.859054 O\n0.090458 0.507488 0.640946 O\n0.409542 0.507488 0.140946 O\n0.909542 0.492512 0.359054 O\n0.636725 0.315370 0.398229 O\n0.136725 0.684630 0.101771 O\n0.363275 0.684630 0.601771 O\n0.863275 0.315370 0.898229 O\n0.612991 0.860756 0.900380 O\n0.112991 0.139244 0.599620 O\n0.387009 0.139244 0.099620 O\n0.887009 0.860756 0.400380 O\n0.655620 0.618673 0.447288 O\n0.155620 0.381327 0.052712 O\n0.344380 0.381327 0.552712 O\n0.844380 0.618673 0.947288 O\n",
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},
{
"id": "mp-1208805",
"created_at": "2022-09-04T14:45:54.096806Z",
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"updated_at": "2021-11-28T01:37:13.894000Z",
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}
]
}