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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=1772",
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"results": [
{
"id": "mp-1176545",
"created_at": "2022-09-04T14:47:16.949721Z",
"structure_string": "Na4 Fe4 C8 S2 O32\n1.0\n-6.963016 6.985678 0.036309\n6.947495 0.020617 6.992025\n6.959935 6.982538 0.008101\nNa Fe C S O\n4 4 8 2 32\ndirect\n0.912911 0.250437 0.339466 Na\n0.907328 0.237389 0.913425 Na\n0.340621 0.248594 0.912592 Na\n0.091901 0.763130 0.651682 Na\n0.496617 0.993349 0.000257 Fe\n0.500151 0.999974 0.501752 Fe\n0.502664 0.501826 0.496835 Fe\n0.000110 0.503619 0.496081 Fe\n0.713268 0.076900 0.710524 C\n0.713838 0.425567 0.360969 C\n0.360161 0.073974 0.714383 C\n0.711976 0.425310 0.714313 C\n0.286081 0.570484 0.288818 C\n0.641289 0.928775 0.284872 C\n0.289185 0.927208 0.287462 C\n0.284262 0.572242 0.640430 C\n0.123849 0.250186 0.122947 S\n0.874340 0.751039 0.874812 S\n0.648127 0.045884 0.138253 O\n0.856766 0.219903 0.595705 O\n0.688309 0.284021 0.359824 O\n0.401565 0.038356 0.317897 O\n0.855801 0.541076 0.359320 O\n0.307676 0.371413 0.069178 O\n0.069733 0.133355 0.056096 O\n0.598995 0.452181 0.360910 O\n0.687640 0.048332 0.854208 O\n0.352242 0.038944 0.602739 O\n0.860409 0.461651 0.689451 O\n0.055263 0.365925 0.067414 O\n0.070022 0.128812 0.307875 O\n0.632778 0.781401 0.315915 O\n0.400525 0.715536 0.148962 O\n0.683608 0.537506 0.598958 O\n0.314801 0.458089 0.402813 O\n0.363213 0.218828 0.685299 O\n0.597669 0.280352 0.856348 O\n0.933575 0.873958 0.689918 O\n0.935480 0.626065 0.937083 O\n0.139267 0.534192 0.315123 O\n0.649259 0.965244 0.394765 O\n0.316837 0.962112 0.141320 O\n0.394869 0.537269 0.644971 O\n0.937218 0.874660 0.935456 O\n0.689797 0.624712 0.935362 O\n0.137541 0.455669 0.647432 O\n0.600370 0.964316 0.681821 O\n0.314161 0.718188 0.635625 O\n0.146637 0.783029 0.401830 O\n0.359290 0.959012 0.856959 O\n",
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"elements": [
"Na",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Na-O-S",
"density": 2.407063692531648,
"density_atomic": 0.0733931930323902,
"volume": 681.2620889505896,
"volume_molar": 8.205312388224183,
"formula_full": "Na4 Fe4 C8 S2 O32",
"formula_reduced": "Na2Fe2C4SO16",
"formula_anonymous": "AB2C2D4E16",
"energy": -365.84832012,
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"updated_at": "2021-11-28T01:38:05.530000Z",
"spacegroup": 1
},
{
"id": "mp-1245870",
"created_at": "2022-09-04T14:39:38.811841Z",
"structure_string": "Sc6 Si12 N22\n1.0\n9.772890 0.000000 -0.000000\n0.000000 9.772890 0.000000\n0.000000 0.000000 4.853482\nSc Si N\n6 12 22\ndirect\n0.310810 0.810810 0.956930 Sc\n0.689190 0.189190 0.956930 Sc\n0.189190 0.310810 0.956930 Sc\n0.810810 0.689190 0.956930 Sc\n0.500000 0.500000 0.961493 Sc\n-0.000000 0.000000 0.961493 Sc\n0.418387 0.293878 0.532481 Si\n0.581613 0.706122 0.532481 Si\n0.081613 0.793878 0.532481 Si\n0.918387 0.206122 0.532481 Si\n0.293878 0.581613 0.532481 Si\n0.706122 0.418387 0.532481 Si\n0.793878 0.918387 0.532481 Si\n0.206122 0.081613 0.532481 Si\n0.879634 0.379634 0.048740 Si\n0.120366 0.620366 0.048740 Si\n0.620366 0.879634 0.048740 Si\n0.379634 0.120366 0.048740 Si\n0.317633 0.422456 0.669668 N\n0.682367 0.577544 0.669668 N\n0.182367 0.922456 0.669668 N\n0.817633 0.077544 0.669668 N\n0.422456 0.682367 0.669668 N\n0.577544 0.317633 0.669668 N\n0.922456 0.817633 0.669668 N\n0.077544 0.182367 0.669668 N\n0.414450 0.284396 0.177139 N\n0.585550 0.715604 0.177139 N\n0.085550 0.784396 0.177139 N\n0.914450 0.215604 0.177139 N\n0.284396 0.585550 0.177139 N\n0.715604 0.414450 0.177139 N\n0.784396 0.914450 0.177139 N\n0.215604 0.085550 0.177139 N\n0.845898 0.345898 0.699333 N\n0.154102 0.654102 0.699333 N\n0.654102 0.845898 0.699333 N\n0.345898 0.154102 0.699333 N\n0.500000 0.000000 0.079884 N\n-0.000000 0.500000 0.079884 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sc",
"Si",
"N"
],
"chemical_system": "N-Sc-Si",
"density": 3.277385229527481,
"density_atomic": 0.0862900154881438,
"volume": 463.5530515751962,
"volume_molar": 6.978954315783429,
"formula_full": "Sc6 Si12 N22",
"formula_reduced": "Sc3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -342.77629142,
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"updated_at": "2021-11-28T01:34:42.703000Z",
"spacegroup": 100
},
{
"id": "mp-768927",
"created_at": "2022-09-04T14:45:31.213805Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n5.023711 0.000000 0.000000\n-0.021921 6.546231 0.000000\n-1.162187 -0.160913 16.697786\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.743778 0.966526 0.130712 Li\n0.746437 0.527711 0.131004 Li\n0.247566 0.471736 0.373191 Li\n0.246703 0.029425 0.372024 Li\n0.759460 0.971562 0.631125 Li\n0.753919 0.528279 0.629350 Li\n0.246130 0.470944 0.863713 Li\n0.770659 0.237472 0.943924 Li\n0.193387 0.246628 0.168628 Mn\n0.802594 0.750050 0.333773 Mn\n0.212414 0.253680 0.667953 Mn\n0.803030 0.754517 0.836294 Mn\n0.266866 0.748709 0.207926 P\n0.730163 0.249377 0.293840 P\n0.267775 0.746793 0.708850 P\n0.714983 0.253730 0.789454 P\n0.287590 0.262031 0.020434 C\n0.725683 0.750841 0.477363 C\n0.294150 0.247784 0.525721 C\n0.721632 0.741961 0.978501 C\n0.038661 0.252893 0.034338 O\n0.663581 0.743306 0.050870 O\n0.459075 0.247807 0.085615 O\n0.157649 0.937701 0.161678 O\n0.158178 0.556786 0.161929 O\n0.824475 0.247624 0.205571 O\n0.577649 0.749805 0.217989 O\n0.419070 0.249544 0.285528 O\n0.166792 0.750900 0.294619 O\n0.841754 0.061493 0.338611 O\n0.843636 0.439293 0.338663 O\n0.538113 0.749317 0.415493 O\n0.323842 0.250111 0.451893 O\n0.965337 0.751978 0.454215 O\n0.058589 0.242443 0.555748 O\n0.661320 0.751083 0.548486 O\n0.491763 0.250903 0.581040 O\n0.167461 0.940314 0.665293 O\n0.164579 0.564572 0.656094 O\n0.833391 0.248520 0.706915 O\n0.580220 0.744948 0.721048 O\n0.405845 0.284132 0.771996 O\n0.155097 0.731315 0.793079 O\n0.774786 0.065359 0.840770 O\n0.824784 0.431205 0.844168 O\n0.536407 0.735504 0.918253 O\n0.380476 0.284977 0.952919 O\n0.962213 0.750227 0.955281 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.707041425811615,
"density_atomic": 0.08741105711721296,
"volume": 549.1296133810039,
"volume_molar": 6.889449640134969,
"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.73284922,
"energy_per_atom": -7.5152676920833335,
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"updated_at": "2021-11-28T01:36:58.508000Z",
"spacegroup": 1
},
{
"id": "mp-818373",
"created_at": "2022-09-04T14:48:12.473159Z",
"structure_string": "Rb4 V4 P8 O32\n1.0\n8.746797 0.000000 0.000000\n0.000000 5.117598 0.000000\n0.000000 0.776882 14.685359\nRb V P O\n4 4 8 32\ndirect\n0.521574 0.737849 0.597668 Rb\n0.021574 0.262151 0.902332 Rb\n0.478426 0.262151 0.402332 Rb\n0.978426 0.737849 0.097668 Rb\n0.533616 0.255484 0.849501 V\n0.033616 0.744516 0.650499 V\n0.466384 0.744516 0.150499 V\n0.966384 0.255484 0.349501 V\n0.831941 0.265716 0.560106 P\n0.331941 0.734284 0.939894 P\n0.168059 0.734284 0.439894 P\n0.668059 0.265716 0.060106 P\n0.762317 0.769563 0.821171 P\n0.262317 0.230437 0.678829 P\n0.237683 0.230437 0.178829 P\n0.737683 0.769563 0.321171 P\n0.396832 0.259749 0.748684 O\n0.896832 0.740251 0.751316 O\n0.603168 0.740251 0.251316 O\n0.103168 0.259749 0.248684 O\n0.442362 0.947771 0.897961 O\n0.942362 0.052229 0.602039 O\n0.557638 0.052229 0.102039 O\n0.057638 0.947771 0.397961 O\n0.655473 0.259072 0.953615 O\n0.155473 0.740928 0.546385 O\n0.344527 0.740928 0.046385 O\n0.844527 0.259072 0.453615 O\n0.393358 0.464577 0.911326 O\n0.893358 0.535423 0.588674 O\n0.606642 0.535423 0.088674 O\n0.106642 0.464577 0.411326 O\n0.639007 0.555112 0.799360 O\n0.139007 0.444888 0.700640 O\n0.360993 0.444888 0.200640 O\n0.860993 0.555112 0.299360 O\n0.685164 0.040190 0.794659 O\n0.185164 0.959810 0.705341 O\n0.314836 0.959810 0.205341 O\n0.814836 0.040190 0.294659 O\n0.669292 0.227266 0.587558 O\n0.169292 0.772734 0.912442 O\n0.330708 0.772734 0.412442 O\n0.830708 0.227266 0.087558 O\n0.822578 0.745219 0.916350 O\n0.322578 0.254781 0.583650 O\n0.177422 0.254781 0.083650 O\n0.677422 0.745219 0.416350 O\n",
"nsites": 48,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "O-P-Rb-V",
"density": 3.297582093761064,
"density_atomic": 0.07301993705967266,
"volume": 657.3547161616134,
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"formula_full": "Rb4 V4 P8 O32",
"formula_reduced": "RbV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -363.60635116,
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"updated_at": "2021-11-28T01:38:34.657000Z",
"spacegroup": 14
},
{
"id": "mp-680697",
"created_at": "2022-09-04T14:40:13.095850Z",
"structure_string": "Ce12 Si8 S34\n1.0\n9.011008 0.000000 0.000000\n0.133102 10.064775 0.000000\n0.784418 1.918410 14.185650\nCe Si S\n12 8 34\ndirect\n0.170509 0.088545 0.658035 Ce\n0.520364 0.268346 0.458477 Ce\n0.606044 0.884703 0.817219 Ce\n0.130250 0.430555 0.325506 Ce\n0.417883 0.421042 0.833388 Ce\n0.948596 0.238772 0.000574 Ce\n0.393956 0.115297 0.182781 Ce\n0.479636 0.731654 0.541523 Ce\n0.869750 0.569445 0.674494 Ce\n0.829491 0.911455 0.341965 Ce\n0.051404 0.761228 0.999426 Ce\n0.582117 0.578958 0.166612 Ce\n0.773746 0.558469 0.394264 Si\n0.752361 0.559415 0.922849 Si\n0.250981 0.999117 0.415269 Si\n0.730834 0.937877 0.099143 Si\n0.269166 0.062123 0.900857 Si\n0.226254 0.441531 0.605736 Si\n0.247639 0.440585 0.077151 Si\n0.749019 0.000883 0.584731 Si\n0.746487 0.113394 0.167389 S\n0.132654 0.216662 0.832680 S\n0.203179 0.589625 0.695490 S\n0.571282 0.645970 0.721157 S\n0.018182 0.347176 0.602877 S\n0.317105 0.518687 0.466591 S\n0.394190 0.299412 0.653704 S\n0.854648 0.028551 0.707333 S\n0.457842 0.352762 0.049007 S\n0.605810 0.700588 0.346296 S\n0.884012 0.711218 0.838455 S\n0.491036 0.127545 0.885909 S\n0.242321 0.613381 0.150050 S\n0.757679 0.386619 0.849950 S\n0.839083 0.501630 0.056797 S\n0.508964 0.872455 0.114091 S\n0.191571 0.866207 0.536825 S\n0.115988 0.288782 0.161545 S\n0.821638 0.981286 0.956883 S\n0.515256 0.994282 0.623103 S\n0.867346 0.783338 0.167320 S\n0.160917 0.498370 0.943203 S\n0.542158 0.647238 0.950993 S\n0.682895 0.481313 0.533409 S\n0.178362 0.018714 0.043117 S\n0.808429 0.133793 0.463175 S\n0.484744 0.005718 0.376897 S\n0.793324 0.808944 0.540216 S\n0.253513 0.886606 0.832611 S\n0.428718 0.354030 0.278843 S\n0.145352 0.971449 0.292667 S\n0.206676 0.191056 0.459784 S\n0.981818 0.652824 0.397123 S\n0.796821 0.410375 0.304510 S\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ce",
"Si",
"S"
],
"chemical_system": "Ce-S-Si",
"density": 3.8672805268817765,
"density_atomic": 0.04197271608131582,
"volume": 1286.55005064202,
"volume_molar": 14.347750925465508,
"formula_full": "Ce12 Si8 S34",
"formula_reduced": "Ce6Si4S17",
"formula_anonymous": "A4B6C17",
"energy": -351.92069444,
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"updated_at": "2021-11-28T01:34:53.631000Z",
"spacegroup": 2
},
{
"id": "mp-768948",
"created_at": "2022-09-04T14:40:08.215157Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n6.445069 0.000000 0.000000\n0.000000 8.468014 0.000000\n0.000000 0.625761 10.016293\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.213318 0.734242 0.871188 Li\n0.786110 0.738083 0.873325 Li\n0.213890 0.738083 0.373325 Li\n0.786682 0.734242 0.371188 Li\n0.286573 0.269562 0.628281 Li\n0.713427 0.269562 0.128281 Li\n0.493994 0.108625 0.889163 Li\n0.506006 0.108625 0.389163 Li\n0.504312 0.664300 0.596291 Mn\n0.495688 0.664300 0.096291 Mn\n0.001141 0.322843 0.905311 Mn\n0.998859 0.322843 0.405311 Mn\n0.007015 0.583291 0.633115 P\n0.992985 0.583291 0.133115 P\n0.496767 0.416598 0.858681 P\n0.503233 0.416598 0.358681 P\n0.491966 0.955274 0.645056 C\n0.508034 0.955274 0.145056 C\n0.998920 0.040479 0.862973 C\n0.001080 0.040479 0.362973 C\n0.500750 0.930090 0.519928 O\n0.003099 0.899300 0.827629 O\n0.499250 0.930090 0.019928 O\n0.507322 0.825143 0.729012 O\n0.996901 0.899300 0.327629 O\n0.492678 0.825143 0.229012 O\n0.194796 0.685864 0.581543 O\n0.812590 0.672156 0.575642 O\n0.187410 0.672156 0.075642 O\n0.805204 0.685864 0.081543 O\n0.501509 0.583631 0.917545 O\n0.001447 0.565117 0.788202 O\n0.498491 0.583631 0.417545 O\n0.998553 0.565117 0.288202 O\n0.489279 0.446671 0.706200 O\n0.024963 0.416170 0.579146 O\n0.510721 0.446671 0.206200 O\n0.975037 0.416170 0.079146 O\n0.311192 0.314376 0.907164 O\n0.681975 0.312800 0.909399 O\n0.688808 0.314376 0.407164 O\n0.318025 0.312800 0.409399 O\n0.016225 0.162391 0.772684 O\n0.468493 0.087887 0.693893 O\n0.983775 0.162391 0.272684 O\n0.978061 0.081329 0.983462 O\n0.531507 0.087887 0.193893 O\n0.021939 0.081329 0.483462 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
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"density": 2.719277993046807,
"density_atomic": 0.08780617898986523,
"volume": 546.6585672238426,
"volume_molar": 6.858447582253965,
"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.70589961,
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"energy_uncorrected": -334.79789961,
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"updated_at": "2021-11-28T01:34:48.355000Z",
"spacegroup": 7
},
{
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"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.982000Z",
"spacegroup": 11
}
]
}